Refereed Publications
–––– 2024 ––––
(515) Solvent-Induced Dual Nucleophiles and the α-Effect in the SN2 versus E2 Competition
X. Wu, F. M. Bickelhaupt, J. Xie
Phys. Chem. Chem. Phys. 2024, 26, online
(514) Rational Design of Metallylenes for Hydrogenation Reactions
E. H. Tiekink, S. Lekanne Deprez, P. Vermeeren, T. A. Hamlin
Eur. J. Org. Chem. 2024, e202400069
Special issue on Physical Organic Chemistry
Spotlight in KNCV Society Volume
(513) What defines electrophilicity in carbonyl compounds
F. Matthias Bickelhaupt, I. Fernández
Chem. Sci. 2024, 15, 3980–3987
(512) Chalcogen Atom Size: A Key Parameter in Modulating Carbonyl Compound Properties
C. Nieuwland, C. Fonseca Guerra
Chem. Eur. J. 2024, e202304361
Spotlight in KNCV Society Volume
(511) Azido-mediated intermolecular interactions of transition metal complexes
J. D. Velasquez, J. Echeverría, C. Fonseca Guerra, S. Alvarez
Phys. Chem. Chem. Phys. 2024, 26, 6683–6695
(510) Nature and Strength of Group-14 A–A' Bonds
D. Rodrigues Silva, E. Blokker, J. M. van der Schuur, T. A. Hamlin, F. M. Bickelhaupt
Chem. Sci. 2024, 15, 1648-1656 (Cover)
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(509) More Electropositive is More Electronegative: Atom Size Determines C=X Group Electronegativity
C. Nieuwland, R. Verdijk, C. Fonseca Guerra, F. M. Bickelhaupt
Chem. Eur. J. 2024, 30, e202304161 (Special Collection KNCV 120 years)
Spotlight in KNCV Society Volume
(508) Cobalt-Catalyzed Enantio- and Regioselective C(sp3)–H Alkenylation of Thioamides
L. Staronova, K. Yamazaki, X. Xu, H. Shia, F. M. Bickelhaupt, T. A. Hamlin, D. J. Dixon
Angew. Chem. Int. Ed. 2024, e202316021
(507) Multiple hydrogen-bonded dimers: Are only the frontier atoms relevant?
C. Nieuwland, D. Almacellas, M. M. Veldhuizen, L. de Azevedo Santos, J. Poater, C. Fonseca Guerra
Phys. Chem. Chem. Phys. 2024, 26, 11306-11310 (Cover)
(506) Role of Alkaline-Earth Metal in Catalysed Imine Hydrogenations
B. De Tobel, T. A. Hamlin, C. Fonseca Guerra, S. Harder, F. De Proft, M. Alonso
(505) Blueshift in Trifurcated Hydrogen Bonds: A Tradeoff between Tetrel Bonding and Steric Repulsion
L. de Azevedo Santos, S. van der Voort, S. R. Burema, C. Fonseca Guerra, F. M. Bickelhaupt
ChemPhysChem 2024, 25, e202300480 (Cover and Cover Profile)
Spotlight in Chemistry Europe
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(504) Cooperativity in Hydrogen-Bonded Macrocycles Derived from Nucleobases
D. Almacellas, S. C. C. van der Lubbe, A. Grosch, I. Tsagri, P. Vermeeren, C. Fonseca Guerra, J. Poater
Eur J. Org. Chem. 2023, e202301164
Spotlight in KNCV Society Volume
(503) Understanding the Retro-Cope Elimination Reaction of Linear Alkynes
S. E. Beutick, S. Yu, L. Orian, F. M. Bickelhaupt, T. A. Hamlin
ChemistryEurope 2024, 2, e202300072
(502) Stabilization of Diborynes versus Destabilization of Diborenes by Coordination of Lewis Bases. Unraveling the Dichotomy
L. de Azevedo Santos, D. E. Trujillo-González, J. O. C. Jiménez-Halla, F. M. Bickelhaupt, M. Solà
Chem. Eur. J. 2024, 30, e202303185 (Hot Paper)
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(501) Non-Innocent π Linkers Affect Cooperativity in Hydrogen-Bonded Macrocycles
D. Almacellas, S. C. C. van der Lubbe, A. A. Grosch, I. Tsagri, P. Vermeeren, J. Poater C. Fonseca Guerra
–––– 2023 ––––
(500) Palladium-Catalyzed Activation of HnA–AHn bonds (AHn = CH3, NH2, OH, F)
B. P. Moloto, P. Vermeeren, M. Dalla Tiezza, T. Bouwens, C. Esterhuysen, T. A. Hamlin, F. M. Bickelhaupt
Pure Appl. Chem. 2023, 95, 181-191
(499) Strengthened cooperativity of DNA-based cyclic hydrogen-bonded rosettes by subtle functionalization
D. Almacellas, C. Fonseca Guerra, J. Poater
Org. Biomol. Chem. 2023, 21, 8403-8412
(498) Unraveling the Bürgi-Dunitz Angle with Precision: The Power of a Two-Dimensional Energy Decomposition Analysis
I. Fernández, F. M. Bickelhaupt, D. Svatunek
J. Chem. Theory Comput. 2023,19, 7300-7306
(497) Solvent Effects on the Sodium Borohydride Reduction of 2-Halocyclohexanones
D. Rodrigues Silva, L. A. Zeoly, P. Vermeeren, R. A. Cormanich, T. A. Hamlin, C. Fonseca Guerra, M. P. Freitas
J. Phys. Org. Chem. 2023, 36, e4556 (Cover)
(496) SN2 versus E2 Competition of Cyclic Ethers
T. A. Hansen, P. Vermeeren, K. W. J. Zijderveld, F. M. Bickelhaupt, T. A. Hamlin
Chem. Eur. J. 2023, 29, e202301308 (120 years KNCV Special Collection)
(495) Origin of the Bürgi-Dunitz Angle
H. A. Rodríguez, F. M. Bickelhaupt, I. Fernández
ChemPhysChem 2023, 24, e202300379 (Cover)
(494) Understanding Chemistry with the Symmetry-Decomposed Voronoi Deformation Density (VDD) Charge Analysis
C. Nieuwland, P. Vermeeren, F. M. Bickelhaupt, C. Fonseca Guerra
J. Comput. Chem. 2023, 44, 2108–2119
(493) Catalytic Enantioselective Intramolecular Oxa-Michael Reaction to α,β-Unsaturated Esters and Amides
G. Su, M. Formica, K. Yamazaki, T. A. Hamlin, D. J. Dixon
J. Am. Chem. Soc. 2023, 145, 12771–12782
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(492) Probing Polar−π Interactions Between Tetrazoles and Aromatic Rings
J. Jian, R. Hammink, P. Tinnemans, F. M. Bickelhaupt, J. Poater, J. Mecinović
Chem. Asian J. 2023, 18, e202300192
(491) Chalcogen Atom Size Dictates Stability of Benzene-1,3,5-Triamide Polymers: Overlooked Role of Geometrical Fit for Enhanced Hydrogen Bonding
C. Nieuwland, S. Lekanne Deprez, C. de Vries, C. Fonseca Guerra
Chem. Eur. J. 2023, 29, e202300850 (120 years KNCV Special Collection)
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(490) G-Quadruplex Nucleic Acids and the Role of Metal Ions: Insights from Quantum Chemical Bonding Analyses
C. Nieuwland, C. Fonseca Guerra
(489) Origin of the Captodative Effect: The Lone-Pair Shielded Radical
E. Blokker, M. ten Brink, J. M. van der Schuur, T. A. Hamlin, F. M. Bickelhaupt
ChemistryEurope 2023, 1, e202300006 (Cover)
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(488) The Origin of Catalysis and Regioselectivity of Lewis Acid-Catalyzed Diels-Alder Reactions with Tropone
E. H. Tiekink, P. Vermeeren, T. A. Hamlin
Chem. Eur. J. 2023, 29, e202301223 (120 years KNCV Special Collection)
Preprint uploaded to ChemRxiv
(487) Not Antiaromaticity Gain, but Increased Asynchronicity Enhances the Diels-Alder Reactivity of Tropone
E. H. Tiekink, P. Vermeeren, T. A. Hamlin
Chem. Commun. 2023, 59, 3703–3706 (Cover)
(486) Enantioselective Total Synthesis of (–)-Himalensine A via a Palladium and 4-Hydroxyproline Co-catalyzed Desymmetrization of Vinyl-Bromide-tethered Cyclohexanones
R. Kučera, S. R. Ellis, K. Yamazaki, J. H. Cooke, N. Chekshin, K. E. Christensen, T. A. Hamlin, D. J. Dixon
J. Am. Chem. Soc. 2023, 145, 5422-5430
(485) The Search for Enhanced σ-Donor Ligands to Stabilize Boron–Boron Multiple Bonds
D. E. Trujillo-González, G. González-García, T. A. Hamlin, F. Matthias Bickelhaupt, H. Braunschweig, J. O. C. Jiménez-Halla, M. Solà
Eur. J. Inorg. Chem. 2023, 26, e202200767
(484) Origin of Stereoselectivity in SE2' Reactions of Six-membered Ring Oxocarbenium Ions
W. A. Remmerswaal, T. Hansen, T. A. Hamlin, J. D. C. Codée
Chem. Eur. J. 2023, 29, e202203490
(483) Intermolecular Covalent Interactions: Nature and Directionality
L. de Azevedo Santos, T. C. Ramalho, T. A. Hamlin, F. M. Bickelhaupt
Chem. Eur. J. 2023, 29, e202203791
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(482) On the existence of collective interactions reinforcing the metal-ligand bond in organometallic compounds
J. Poater, P. Vermeeren, T. A. Hamlin, F. M. Bickelhaupt, M. Solà
Preprint uploaded to ChemRxiv
–––– 2022 ––––
(481) Understanding the influence of alkali cations and halogen anions on the cooperativity of cyclic hydrogen-bonded rosettes in supramolecular stacks
A. N. Petelski, C. Fonseca Guerra
Chem. Asian J. 2022, 17, e202201010 (Cover)
(480) C(spn)–X (n = 1–3) Bond Activation by Iron
M. Bołt, E. H. Tiekink, T. Hansen, F. M. Bickelhaupt, T. A. Hamlin
Eur. J. Org. Chem 2022, 46, e202201144
(479) How Bases Catalyze Diels-Alder Reactions
S. Yu, E. H. Tiekink, P. Vermeeren, F. M. Bickelhaupt, T. A. Hamlin
Chem. Eur. J. 2022, 29, e202203121
(478) Iron-Catalysed Carbene Transfer to Isocyanides as a Platform for Heterocycle Synthesis
T. R. Roose, H. D. Preschel, H. M. Tejedor, J. C. Roozee, T. A. Hamlin, B. U. W. Maes, E. Ruijter, R. V. A. Orru
Chem. Eur. J. 2022, 29, e202203074
(477) Stability of Alkyl Carbocations
T. Hansen, P. Vermeeren, F. M. Bickelhaupt, T. A. Hamlin
Chem. Commun. 2022, 58, 12050-12053 (Cover)
(476) Particle on a Ring Model for Teaching the Origin of the Aromatic Stabilization Energy and the Hückel and Baird Rules
M. Solà, F. M. Bickelhaupt
J. Chem. Educ. 2022, 99, 3497-3501
(475) The Abnormally Long and Weak Methylidyne C–H Bond
P. Vermeeren, F. M. Bickelhaupt
(474) Redox Conversion of Cobalt(II)-Diselenide to Cobalt(III)-Selenolate Compounds: Comparison with Their Sulfur Analogs
C. Marvelous, L. de Azevedo Santos, M. A. Siegler, C. Fonseca Guerra, E. Bouwman
Eur. J. Inorg. Chem. 2022, 33, e202200445
(473) Iodine Gauche Effect Induced by an Intramolecular Hydrogen Bond
F. A. Martins, L. de Azevedo Santos, D. Rodrigues Silva, C. Fonseca Guerra, F. M. Bickelhaupt, M. P. Freitas
J. Org. Chem. 2022, 87, 11625-11633
(472) Cleaner and stronger: how 8-quinolinolate facilitates formation of Co(III)–thiolate from Co(II)–disulfide complexes
C. Marvelous, L. de Azevedo Santos, M. A. Siegler, C. Fonseca Guerra, E. Bouwman
Dalton Trans. 2022, 51, 11675-11684
(471) Rational Tuning of the Reactivity of Three-Membered Heterocycle Ring-Openings via SN2 Reactions
T. Hansen, A. Nin-Hill, J. D. C. Codée, T. A. Hamlin, C. Rovira
Chem. Eur. J. 2022, 28, e202201649
(470) Computational Prediction of Tc-99 NMR Chemical Shifts in Technetium Complexes with Radiopharmaceutical Applications
T. de Andrade, H. Dos Santos, C. Fonseca Guerra, D. Paschoal
J. Phys. Chem A 2022, 126, 5434-5448
(469) Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance
P. Vermeeren, M. Dalla Tiezza, M. E. Wolf, M. E. Lahm, W. D. Allen, H. F. Schaefer, III, T. A. Hamlin, F. M. Bickelhaupt
Phys. Chem. Chem. Phys. 2022, 24, 18028-18042
(468) Methyl Substitution Destabilizes Alkyl Radicals
E. Blokker, W.-J. van Zeist, X. Sun, J. Poater, J. M. van der Schuur, T. A. Hamlin, F. M. Bickelhaupt
Angew. Chem. 2022, 134, e202207477; Angew. Chem. Int. Ed. 2022, 61, e202207477
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(467) The 1,3-Dipolar Cycloaddition From Conception to Quantum Chemical Design
S. E. Beutick, P. Vermeeren, T. A. Hamlin
Chem. Asian J. 2022, 17, e202200553
(466) Palladium-Catalyzed Activation of Carbon–Halogen Bonds: Electrostatics-Controlled Reactivity
B. P. Moloto, P. Vermeeren, M. Dalla Tiezza, C. Esterhuysen, F. M. Bickelhaupt, T. A. Hamlin
Eur. J. Org. Chem. 2022, e202200722 (NIOK Institute Feature and Virtual Conference on Chemistry and its Applications (VCCA-2022))
(465) SN2 versus SN2' Competition
T. Hansen, P. Vermeeren, L. de Jong, F. M. Bickelhaupt, T. A. Hamlin
J. Org. Chem. 2022, 87, 8892-8901
(464) Clarifying Notes on the Bonding Analysis Adopted by the Energy Decomposition Analysis
F. M. Bickelhaupt, C. Fonseca Guerra, M. Paweł Mitoraj, F. Sagan, A. Michalak, S. Pan, G Frenking
Phys. Chem. Chem. Phys. 2022, 24, 15726-15735
(463) Through-Space Stabilization of an Imidazolium Cation by Aromatic Rings
J. Jian, D. Barkhatova, R. Hammink, P. Tinnemans, F. M. Bickelhaupt, J. Poater, J. Mecinović
J. Org. Chem. 2022, 87, 7875-7883
(462) Probing The Redox Conversion of Co(II)-Disulfide to Co(III) Thiolate Complexes: The Effect of Ligand Field Strength
C. Marvelous, L. de Azevedo Santos, M. A. Siegler, C. Fonseca Guerra, E. Bouwman
Dalton Trans. 2022, 51, 8046-8055
(461) Probing Noncovalent Interactions in [3,3]Metaparacyclophanes
J. Jian, R. Hammink, P. Tinnemans, F. M. Bickelhaupt, C. J. McKenzie, J. Poater, J. Mecinović
J. Org. Chem. 2022, 87, 6087-6096
(460) How Ionization Catalyzes Diels-Alder Reactions
P. Vermeeren, T. A. Hamlin, F. M. Bickelhaupt
Chem. Eur. J. 2022, 28, e202200987 (Cover and Cover Profile)
(459) C–X Bond Activation by Palladium: Steric Shielding versus Steric Attraction
T. Hansen, X. Sun, M. Dalla Tiezza, W.-J. van Zeist, J. N. P. van Stralen, D. P. Geerke, L. P. Wolters, J. Poater, T. A. Hamlin, F. M. Bickelhaupt
Chem. Eur. J. 2022, 28, e202201093
(458) How the Chalcogen Atom Size Dictates the Hydrogen-Bond Donor Capability of Carboxamides, Thioamides, and Selenoamides
C. Nieuwland, C. Fonseca Guerra
Chem. Eur. J. 2022, 28, e202200755 (8th EuChemS Congress Special Collection, Cover, and Cover Profile)
(457) Reading and Erasing of the Phosphonium Analogue of Trimethyllysine by Epigenetic Proteins
J. J. A. G. Kamps, R. Belle, J. Poater, K. Kumar, B. J. G. E. Pieters, T. Brown, T. D. W. Claridge, R. S. Paton, F. M. Bickelhaupt, A. Kawamura, C. J. Schofield, J. Mecinovic
(456) Polycyclic Aromatic Hydrocarbons (PAHs) in Interstellar Ices: A Computational Study into How the Ice Matrix Influences the Ionic State of PAH Photoproducts
S. ten Brinck, C. Nieuwland, A. van der Werf, R. M. P. Veenboer, H. Linnartz, F. M. Bickelhaupt, C. Fonseca Guerra
ACS Earth Space Chem. 2022, 6, 766-774
(455) B-DNA Structure and Stability: The Role of Nucleotide Composition and Order
C. Nieuwland, T. A. Hamlin, C. Fonseca Guerra, G. Barone, F. M. Bickelhaupt
ChemistryOpen 2022, 11, e202100231 (Quantum Bio-Inorganic Chemistry (QBIC) Special Collection, Cover, and Cover Profile)
(454) Probing the Lewis Acidity of Boronic Acids through Interactions with Arene Substituents
J. Jian, R. Hammink, C. J. McKenzie, F. M. Bickelhaupt, J. Poater, J. Mecinovic
Chem. Eur. J. 2022, 28, e202104044
(453) Rational Design of Iron Catalysts for C–X Bond Activation
X. Sun, T. Hansen, J. Poater, T. A. Hamlin, F. M. Bickelhaupt
J. Comput. Chem. 2022, 44, 495-505
(452) C(spn)–X (n = 1–3) Bond Activation by Palladium
T. Hansen, X. Sun, M. Dalla Tiezza, W.-J. van Zeist, J. Poater, T. A. Hamlin, F. M. Bickelhaupt
Chem. Eur. J. 2022, 28, e202103953
(451) Bifunctional Iminophosphorane Catalyzed Enantioselective Sulfa-Michael Addition to Unactivated α,β-Unsaturated Amides
D. Rozsar, M. Formic, K. Yamazaki, T. A. Hamlin, D. J. Dixon
J. Am. Chem. Soc. 2022, 144, 1006-1015
Preprint uploaded to ChemRxiv
(450) How Solvation Influences the SN2 versus E2 Competition
T. Hansen, J. Roozee, F. M. Bickelhaupt, T. A. Hamlin
J. Org. Chem. 2022, 86, 1805-1813
(449) A New Organocatalytic Desymmetrization Reaction Enables the Enantioselective Total Synthesis of Madangamine E
S. Shiomi, B. D. A. Shennan, K. Yamazaki, A. L. Fuentes de Arriba, D. Vasu, T. A. Hamlin, D. J. Dixon
J. Am. Chem. Soc. 2022, 144, 1407-1415
Preprint uploaded to ChemRxiv
(448) σ-Electrons Responsible for Cooperativity and Ring Equalization in Hydrogen-Bonded Supramolecular Polymers
L. de Azevedo Santos, D. Cesario, P. Vermeeren, S. C. C. van der Lubbe, F. Nunzi, C. Fonseca Guerra
–––– 2021 ––––
(447) The Chemical Bond: When Atom Size Instead of Electronegativity Difference Determines Trends in Bond Strength
E. Blokker, X. Sun, J. Poater, J. M. van der Schuur, T. A. Hamlin, F. M. Bickelhaupt
Chem. Eur. J. 2021, 27, 15616-15622 (Cover)
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(446) Radical Scavenging Potential of the Phenothiazine Scaffold: A Computational Analysis
M. Dalla Tiezza, T. A. Hamlin, F. M. Bickelhaupt, L. Orian
ChemMedChem 2021, 16, 3763-3771
(445) Switch From Pauli-Lowering to LUMO-Lowering Catalysis in Brønsted Acid-Catalyzed Aza-Diels-Alder Reactions
S. Yu, F. M. Bickelhaupt, T. A. Hamlin
ChemistryOpen 2021, 10, 784-789
(444) How Lewis Acids Catalyze Ene Reactions
E. H. Tiekink, P. Vermeeren, F. M. Bickelhaupt, T. A. Hamlin
Eur. J. Org. Chem. 2021, 5275-5283
(443) Origin of Asynchronicity in Diels-Alder Reactions
P. Vermeeren, T. A. Hamlin, F. M. Bickelhaupt
Phys. Chem. Chem. Phys. 2021, 23, 20095-20106 (Hot Paper)
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(442) Dipolar Repulsion in α-Halocarbonyl Compounds Revisited
D. Rodrigues Silva, L. de Azevedo Santos, T. A. Hamlin, F. M. Bickelhaupt, M. P. Freitas, C. Fonseca Guerra
Phys. Chem. Chem. Phys. 2021, 23, 20883-20891 (Hot Paper)
(441) Switchable, Reagent-Controlled Diastereodivergent Photocatalytic Carbocyclisation of Imine-Derived α-Amino Radicals
J. A. P. Maitland, J. A. Leitch, K. Yamazaki, K. E. Christensen, D. J. Cassar, T. A. Hamlin, D. J. Dixon
Angew. Chem. 2021, 133, 24318-24325; Angew. Chem. Int. Ed. 2021, 60, 24116-24123
(440) How Divalent Cations Interact with the Internal Channel Site of Guanine Quadruplexes
F. Zaccaria, S. C. C. van der Lubbe, C. Nieuwland, T. A. Hamlin, C. Fonseca Guerra
ChemPhysChem 2021, 22, 2265-2266 (VIP, Quantum Bio-Inorganic Chemistry (QBIC) Special Collection, Cover, and Cover Profile)
(439) SARS-CoV spike proteins can compete for electrolytes in physiological fluids according to structure-based quantum-chemical calculations
E. Margiotta, C. Fonseca Guerra
Comput. Theor. Chem. 2021, 1204, 113392
(438) Boron Tunneling in the “Weak” Bond-Stretch Isomerization of N–B Lewis Adducts
A. Nandi, N. Tarannam, D. Rodrigues Silva, C. Fonseca Guerra, T. A. Hamlin, S. Kozuch
ChemPhysChem 2021, 22, 1857-1862
(437) Origin of the a-Effect in SN2 Reactions
T. Hansen, P. Vermeeren, F. Matthias Bickelhaupt, T. A. Hamlin
Angew. Chem. 2021, 133, 21008-21016; Angew. Chem. Int. Ed. 2021, 60, 20840-20848 (Cover)
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(436) The Pnictogen Bond: A Quantitative Molecular Orbital Picture
L. de Azevedo Santos, T. A. Hamlin, T. C. Ramalho, F. M. Bickelhaupt
Phys. Chem. Chem. Phys. 2021, 23, 13842-13852
(435) Chemical Reactivity from an Activation Strain Perspective
P. Vermeeren, T. A. Hamlin, F. M. Bickelhaupt
Chem. Commun. 2021, 57, 5880-5896 (Feature Article and Cover)
(434) A General Pyrrolidine Synthesis via Iridium-Catalyzed Reductive Azomethine Ylide Generation from Tertiary Amides & Lactams
K. Yamazaki, P. Gabriel, G. Di Carmine, J. Pedroni, M. Farizyan, T. A. Hamlin, D. J. Dixon
ACS Catal. 2021, 11, 7489-7497
Preprint uploaded to ChemRxiv
(433) Pd‐Catalyzed Cascade to Benzoxepins by Using Vinyl‐Substituted Donor‐Acceptor Cyclopropanes
M. Faltracco, K. N. A. van de Vrande, M. Dijkstra, J. M. Saya, T. A. Hamlin, E. Ruijter
Angew. Chem. 2021, 133, 14531-14535; Angew. Chem. Int. Ed. 2021, 60, 14410-14414
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(432) Cooperative Self‐Assembly in Linear Chains Based on Halogen Bonds
P. Vermeeren, L. P. Wolters, G. Paragi, C. Fonseca Guerra
ChemPlusChem 2021, 86, 812-819 (Halogen Bonding ISXB4 special issue, Cover)
(431) The Pauli-Repulsion Lowering Concept in Catalysis
T. A. Hamlin, I. Fernandez, F. M. Bickelhaupt
Acc. Chem. Res. 2021, 54, 1972-1981 (Cover)
(430) A Bifunctional Iminophosphorane Squaramide Catalyzed Enantioselective Synthesis of Hydroquinazolines via Intramolecular Aza-Michael Addition to α,β-Unsaturated Esters
G. Su, C. J. Thomson, K. Yamazaki, D. Rozsar, K. Christensen, T. A. Hamlin, D. J. Dixon
Chem. Sci. 2021, 12, 6064-6072
Preprint uploaded to ChemRxiv
(429) Lewis Acid-Catalyzed Diels-Alder Reactions: Reactivity Trends Across the Periodic Table
P. Vermeeren, M. Dalla Tiezza, M. van Dongen, I. Fernandez, F. M. Bickelhaupt, T. A. Hamlin
Chem. Eur. J. 2021, 27, 10610-10620
(428) The Gauche Effect in XCH2CH2X Revisited
D. Rodrigues Silva, L. de Azevedo Santos, T. A. Hamlin, C. Fonseca Guerra, M. P. Freitas, F. M. Bickelhaupt
ChemPhysChem 2021, 22, 641-648
(427) How the Lewis Base F– Catalyzes the 1,3‐Dipolar Cycloaddition Between Carbon Dioxide and Nitrilimines
D. Svatunek, T. Hansen, K. N. Houk, T. A. Hamlin
J. Org. Chem. 2021, 86, 4320-4325
(426) Not Carbon s–p Hybridization, but Coordination Number Determines C–H and C–C Bond Length
P. Vermeeren, W.-J. van Zeist, T. A. Hamlin, C. Fonseca Guerra, F. M. Bickelhaupt
Chem. Eur. J. 2021, 27, 7074-7079 (Cover)
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(425) How Metallylenes Activate Small Molecules
P. Vermeeren, M. T. Doppert, F. M. Bickelhaupt, T. A. Hamlin
Chem. Sci. 2021, 12, 4526-4536 (Themed collection: Most popular 2021 physical and theoretical chemistry articles)
Preprint uploaded to ChemRxiv
(424) How Lewis Acids Catalyze Ring-Openings of Cyclohexene Oxide
T. Hansen, P. Vermeeren, R. Yoshisada, D. V. Filippov, G. A. van der Marel, J. D. C. Codée, T. A. Hamlin
J. Org. Chem. 2021, 86, 3565-3573
(423) Lack of Cooperativity in the Triangular X3 Halogen-Bonded Synthon?
J. Dominikowsky, A. Rybarczyk-Pirek, C. Fonseca Guerra
Crys. Growth Des. 2021, 21, 597-607
(422) Chalcogen Bonds: Hierarchical Ab Initio Benchmark and DFT Performance Study
L. de Azevedo Santos, T. C. Ramalho, T. A. Hamlin, F. M. Bickelhaupt
J. Comput. Chem. 2021, 42, 688-698 (Cover)
(421) 1,1,4,4-Tetracyanobutadiene-Functionalized Anthracenes: Regioselectivity of Cycloadditions in the Synthesis of Small Near-IR Dyes
C. Philippe, A. T. Bui, S. Batsongo-Boulingui, Z. Pokladek, K. Matczyszyn, O. Mongin, L. Lemiègre, F. Paul, T. A. Hamlin, Y. Trolez
Org. Lett. 2021, 23, 2007-2012
Preprint uploaded to ChemRxiv
(420) A Quantitative MO Perspective of the Chalcogen Bond
L. de Azevedo Santos, S. C. C. van der Lubbe, T. A. Hamlin, T. C. Ramalho, F. M. Bickelhaupt
ChemistryOpen 2021, 10, 391-401 (Cover and Cover Profile)
Highlighted in ChemistryOpen
(419) Do Sulfonamides Interact with Aromatic Rings?
J. Jian, R. Hammink, C. J. McKenzie, F. M. Bickelhaupt, J. Poater, J. Mecinovic
Chem. Eur. J. 2021, 27, 5721-5729
(418) Nature of Alkali- and Coinage-Metal Bonds versus Hydrogen Bond
A. Arrieta, C. Fonseca Guerra, F. M. Bickelhaupt, A. de Cozar
Chem. Asian J. 2021, 16, 315-321
(417) On the Origin of Regioselectivity in Palladium-Catalyzed Oxidation of Glucosides
I. C. Wan, T. A. Hamlin, N. N. H. M. Eisink, N. Marinus, C. de Boer, C. A. Vis, J. D. C. Codée, M. D. Witte, A. J. Minnaard, F. M. Bickelhaupt
Eur. J. Org. Chem. 2021, 632-636
(416) Bismuth Amides (Re-)Investigated: Mediators of Facile and Highly Selective Pn–Pn Radical Coupling Reactions (Pn = N, P, As)
K. Oberdorf, A. Hanft, J. Ramler, I. Krummenacher, F. M. Bickelhaupt, J. Poater, C. Lichtenberg
Angew. Chem. 2021, 133, 6513-6518; Angew. Chem. Int. Ed. 2021, 60, 6441-6445
(415) How Oriented External Electric Fields Modulate Reactivity
S. Yu, P. Vermeeren, T. A. Hamlin, F. M. Bickelhaupt
Chem. Eur. J. 2021, 27, 5683-5693 (Cover)
(414) Energy Decomposition Analysis in the Context of Quantitative Molecular Orbital Theory
T. A. Hamlin, P. Vermeeren, C. Fonseca Guerra, F. M. Bickelhaupt
In: Complementary Bonding Analysis; S. Grabowski, Ed.; De Gruyter: Berlin, 2021, pp 199-212
(413) Proton transfer and SN2 are the steps of fast thiol oxidation in proteins. A model molecular study based on GPx4
M. Dalla Tiezza, F. M. Bickelhaupt, L. Flohé, L. Orian
ChemPlusChem 2021, 86, 525-532 (Halogen Bonding ISXB4 special issue, Cover & Cover Profile)
(412) Bifunctional Hydrogen Bond Donor-Catalyzed Diels-Alder Reactions: Origin of Selectivity and Rate Enhancement
P. Vermeeren, T. A. Hamlin, F. M. Bickelhaupt, I. Fernandez
Chem. Eur. J. 2021, 27, 5180-5190 (Cover)
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–––– 2020 ––––
(411) Dual Catalytic Enantioselective Desymmetrization of Allene-Tethered Cyclohexanones
L. Zhang, K. Yamazaki, J. A. Leitch, R. Manzano, V. A. M. Atkinson, T. A. Hamlin, D. J. Dixon
Chem. Sci. 2020, 11, 7444–7450
Preprint uploaded to ChemRxiv
(410) Tuning the Binding Strength of Even and Uneven Hydrogen-Bonded Arrays with Remote Substituents
S. C. C. van der Lubbe, A. Haim, T. van Heesch, C. Fonseca Guerra
J. Phys. Chem. A 2020, 124, 9451-9463 (Cover)
(409) Nature and Strength of Lewis Acid/Base Interaction in Boron and Nitrogen Trihalides
D. Rodrigues Silva, L. de Azevedo Santos, M. P. Freitas, C. Fonseca Guerra, T. A. Hamlin
Chem. Asian. J. 2020, 15, 4043-4054 (VIP, Cover)
(408) Understanding Alkali Metal Cation Affinities of Multi-Layer Guanine Quadruplex DNA
C. Nieuwland, F. Zaccaria, C. Fonseca Guerra
Phys. Chem. Chem. Phys. 2020, 22, 21108-21118 (Themed collection: 2020 PCCP Hot Articles)
(407) Effect of Alkali Metal Cations on Length and Strength of Hydrogen Bonds in DNA Base Pairs
O. A. Stasyuk, M. Solà, M. Swart, C. Fonseca Guerra, T. M. Krygowski, H. Szatylowicz
ChemPhysChem 2020, 21, 2112-2126
(406) A Push-Pull Mechanism Helps Design Highly Competent G-Quadruplex-DNA Catalysts
J. Chen, J. Wang, S. C. C. van der Lubbe, M. Cheng, D. Qiu, D. Monchaud, J.-L. Mergny, C.Fonseca Guerra, H. Ju, J. Zhou
CCS Chemistry 2020, 2, 2183-2193
(405) Nonrelativistic Protocol for Calculating the 1J(195Pt-15N) Coupling Constant in Pt(II)-Complexes Using All-Electron Gaussian Basis-Set
J. Carvalho, D. Paschoal, C. Fonseca Guerra, H. F. Dos Santos
Chem. Phys. Lett. 2020, 745, 137279
(404) Evaluation of the Alicyclic Gauche Effect in 2–Fluorocyclohexanone Analogs: A Combined NMR and DFT Study
D. Rodrigues Silva, L. A. Zeoly, R. A. Cormanich, C. Fonseca Guerra, M. P. Freitas
Eur. J. Org. Chem. 2020, 884-890
(403) Hydrogen-Bonded Rosettes of Aminotriazines for Selective-Ion Recognition
A. N. Petelski, C. Fonseca Guerra
J. Phys. Chem. C 2020, 124, 3352-3363 (Cover)
(402) Aggregation Induced Emission from a New Naphthyridine-ethynyl-Gold(I) Complex as a Potential Tool for Sensing Guanosine Nucleotides in Aqueous Media
A. Moro, J. Avó, J. M. Malfois, F. Zaccaria, C. Fonseca Guerra, F. Caparrós, L. Rodríguez, J. Lima
Dalton Trans. 2020, 49, 171-178
(401) The Hydrogenation Problem in Cobalt‑based Catalytic Hydroaminomethylation
H. M. de Bruijn, C. Fonseca Guerra, E. Bouwman, F. M. Bickelhaupt
ChemistrySelect 2020, 5, 13981-13994
(400) SN2 versus E2 Competition of F– and PH2– Revisited
P. Vermeeren, T. Hansen, M. Grasser, D. Rodrigues Silva, T. A. Hamlin, F. M. Bickelhaupt
J. Org. Chem. 2020, 85, 14087-14093
(399) The Nature of Nonclassical Carbonyl Ligands Explained by Kohn-Sham Molecular Orbital Theory
S. C. C. van der Lubbe, P. Vermeeren, C. Fonseca Guerra, F. M. Bickelhaupt
Chem. Eur. J. 2020, 26, 15690-15699 (issue #1000)
(398) Probing Halogen–π versus CH–π Interactions in Molecular Balance
J. Jian, J. Poater, P. B. White, C. J. McKenzie, F. M. Bickelhaupt, J. Mecinovic
Org. Lett. 2020, 22, 7870-7873
(397) A Unified Framework for Understanding Nucleophilicity and Protophilicity in the SN2/E2 Competition
P. Vermeeren, T. Hansen, P. Jansen, M. Swart, T. A. Hamlin, F. M. Bickelhaupt
Chem. Eur. J. 2020, 26, 15538-15548 (Cover, issue #1000)
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(396) Designing Rh(I) Half-Sandwich Catalysts for Alkyne [2+2+2] Cycloadditions
L. Orian, F. M. Bickelhaupt
(395) Origin of Rate Enhancement and Asynchronicity in Iminium Catalyzed Diels-Alder Reactions
P. Vermeeren, T. A. Hamlin, I. Fernandez, F. M. Bickelhaupt
Chem. Sci. 2020, 11, 8105-8112 (Cover)
(394) Diastereoselective Synthesis of β-Lactams by Ligand-Controlled Stereodivergent Intramolecular Tsuji-Trost Allylation
M. Faltracco, V. Sukowski, M. van Druenen, T A. Hamlin, F. M. Bickelhaupt, E. Ruijter
J. Org. Chem. 2020, 85, 9566-9584
(393) Mechanism of Biomolecular Recognition of Trimethyllysine by the Fluorinated Aromatic Cage of Epigenetic Reader Proteins
B. J. G. E. Pieters, M. H. M. Wuts, J. Poater, K. Kumar, P. B. White, J. J. A. G. Kamps, W. Sherman, G. J. M. Pruijn, R. S. Paton, T. Beuming, F. M. Bickelhaupt, J. Mecinovic
Commun. Chem. 2020, 3, 69/1-12
(392) Regioselectivity of Epoxide Ring-Openings via SN2 Reactions Under Basic and Acidic Conditions
T. Hansen, P. Vermeeren, A. Haim, M. van Dorp, J. D. C. Codée, F. M. Bickelhaupt, T. A. Hamlin
Eur. J. Org. Chem. 2020, 3822-3828
(391) Comparison of Molecular Recognition of Trimethyllysine and Trimethylthialysine by Epigenetic Reader Proteins
J. C. J. Hintzen, J. Poater, K. Kumar, A. H. K. Al Temimi, B. J. G. E. Pieters, R. S. Paton, F. M. Bickelhaupt, J. Mecinovic
(390) A Dual Attack on the Peroxide Bond. The Common Principle of Peroxidatic Cysteine or Selenocysteine Residues
M. Dalla Tiezza, F. M. Bickelhaupt, L. Flohé, M. Maiorino, F. Ursini, L. Orian
(389) Computationally Guided Molecular Design to Minimize the LE/CT Gap in D-π-A Fluorinated Triarylboranes for Efficient TADF via D and π-Bridge Tuning
A. Narsaria, F. Rauch, J. Krebs, P. Endres, A. Friedrich, I. Krummenacher, H. Braunschweig, M. Finze, J. Nitsch, F. M. Bickelhaupt, T. B. Marder
Adv. Funct. Mater. 2020, 30, 2002064/1-15
(388) Through-Space Polar–π Interactions in 2,6-Diarylthiophenols
J. Jian, J. Poater, R. Hammink, P. Tinnemans, C. J. McKenzie, F. M. Bickelhaupt, J. Mecinovic
ChemPhysChem 2020, 21, 1092-1100 (Cover and Special Collection on Molecular Recognition)
(387) N-Heterocyclic Silylenes as Ligands in Transition Metal Carbonyl Chemistry: Nature of their Bonding and Supposed Innocence
M. J. Krahfuß, J. Nitsch, F. M. Bickelhaupt, T. B. Marder, U. Radius
Chem. Eur. J. 2020, 26, 11276-11292
(386) Understanding the 1,3-Dipolar Cycloadditions of Allenes
S. Yu, P. Vermeeren, K. van Dommelen, F. M. Bickelhaupt, T. A. Hamlin
Chem. Eur. J. 2020, 26, 11529-11539
(385) Performance of TDDFT Vertical Excitation Energies of Core-Substituted Naphthalene Diimides
A. K. Narsaria, J. D. Ruijter, T. A. Hamlin, A. W. Ehlers, C. Fonseca Guerra, K. Lammertsma, F. M. Bickelhaupt
J. Comput. Chem. 2020, 41, 1448-1455 (Cover)
(384) How Alkali Cations Catalyze Aromatic Diels-Alder Reactions
P. Vermeeren, F. Brinkhuis, T. A. Hamlin, F. M. Bickelhaupt
Chem. Asian J. 2020, 15, 1167-1174
(383) Halogen Bonds in Ligand-Protein Systems: Molecular Orbital Theory for Drug Design
E. Margiotta, S. C. C. van der Lubbe, L. de Azevedo Santos, G. Paragi, S. Moro, F. M. Bickelhaupt, C. Fonseca Guerra
J. Chem. Inf. Model. 2020, 60, 1317-1328
(382) Ambident Nucleophilic Substitution: Understanding Non-HSAB Behavior through Activation Strain and Conceptual DFT Analyses
T. Bettens, M. Alonso, F. De Proft, T. A. Hamlin, F. M. Bickelhaupt
Chem. Eur. J. 2020, 26, 3884-3893
(381) How Lewis Acids Catalyze Diels-Alder Reactions
P. Vermeeren, T. A. Hamlin, I. Fernandez, F. M. Bickelhaupt
Angew. Chem. 2020, 132, 6260-6265; Angew. Chem. Int. Ed. 2020, 59, 6201-6206
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(380) Distortion-Controlled Red-Shift of Organic Dye Molecules
A. K. Narsaria, J. Poater, C. Fonseca Guerra, A. W. Ehlers, T. A. Hamlin, K. Lammertsma, F. M. Bickelhaupt
Chem. Eur. J. 2020, 26, 2080-2093
(379) Ligand-Mediated Regioselective Rhodium Catalyzed Benzotriazole-Allene Coupling: Mechanistic Exploration and Quantum Chemical Analysis
T. Sergeieva, T. A. Hamlin, S. Okovytyy, B. Breit, F. M. Bickelhaupt
Chem. Eur. J. 2020, 26, 2342-2348
(378) Activation Strain Analyses of Counterion and Solvent Effects on the Ion-Pair SN2 Reaction of NH2− and CH3Cl
N. Savoo, J. Z. A. Laloo, L. Rhyman, P. Ramasami, F. M. Bickelhaupt, J. Poater
J. Comput. Chem. 2020, 41, 317-327
(377) Understanding Chemical Reactivity Using the Activation Strain Model
P. Vermeeren, S. C. C. van der Lubbe, C. Fonseca Guerra, F. M. Bickelhaupt, T. A. Hamlin
–––– 2019 ––––
(376) Lewis Acid Catalyzed Annulation of Spirocyclic Donor-Acceptor Cyclopropanes with exo-Heterocyclic Olefins: Access to Highly Functionalized bis-Spirocyclopentane Oxindole Frameworks
K. Singh, S. Pramanik, T. A. Hamlin, B. Mondal, D. Das, J. Saha
Chem. Commun. 2019, 55, 7069–7072
(375) Computational and Dynamic NMR Studies on the Complexation of Lithium Ion to 8-Crown-4
A. van der Ham, T. Hansen, G. Lodder, J. D. C. Codée, T. A. Hamlin, D. V. Filippov
ChemPhysChem 2019, 20, 2103–2109
Top 10% most downloaded paper in 2019–2020
(374) Rapid Assembly of Functionalized Morpholinones and 1,4-Oxazepane-3-ones via [3+3]- and [3+4]-Annulation of Aza-oxyallyl Cation and Amphoteric Compounds
T. Bera, B. Singh, T. A. Hamlin, S. C. Sahoo, J. Saha
J. Org. Chem. 2019, 84, 15255–15266
Highlighted by Synfacts
(373) Supramolecular Self-Sorting Networks Using Hydrogen-Bonded Motifs
H. Coubrough, S. C. C van der Lubbe, K. Parashiv, A. Minard, C. Pask, M. Howard, C. Fonseca Guerra, A. J. Wilson
Chem. Eur. J. 2019, 25, 785-795 (Cover)
(372) Designing self-assembling rosettes: Why ammeline is a superior building block than melamine
A. N. Petelski, C. Fonseca Guerra
ChemistryOpen 2019, 8, 135-142 (Cover and Cover Profile)
(371) Secondary Electrostatic Interaction Model Revised: Prediction Comes Mainly from Measuring Charge Accumulation in Hydrogen-Bonded Monomers
S. C. C. van der Lubbe, F. Zaccaria, X. Sun, C. Fonseca Guerra
J. Am. Chem. Soc. 2019, 141, 4878-4885 (Cover)
(370) The Nature of Hydrogen Bonds: A Delineation of the Role of Different Energy Components on Hydrogen Bond Strengths and Lengths
S. C. C. van der Lubbe, C. Fonseca Guerra
Chem. Asian J. 2019, 14, 2760-2769 (Cover)
(369) New light on an old debate: does the RCN–PtCl2 bond include any back-donation? RCN←PtCl2 backbonding vs. the IR νCN blue-shift dichotomy in organonitriles–platinum(II) complexes. A thorough density functional theory – energy decomposition analysis study
G. Casella, C. Fonseca Guerra, S. Carlottoe, P. Sgarbossaf, R. Bertanif, M. Casarin
Dalton Trans. 2019, 48, 12974-12985
(368) Efficient Copper Catalyzed Multicomponent Synthesis of N-acyl amidines via Acyl Nitrene
K. M. van Vliet, L. H. Polak, M. A. Siegler, J. I. van der Vlugt, C. Fonseca Guerra, B. de Bruin
J. Am. Chem. Soc. 2019, 141, 15240-15249
(367) Ruthenium-Templated Construction of an Arylated B4 Chain by Dihydroborane Dehydrocoupling
C. Lenczyk, D. K. Roy, K. Oberdorf, J. Nitsch, R. D. Dewhurst, K. Radacki, J.-F. Halet, T. B. Marder, F. M. Bickelhaupt, H. Braunschweig
Chem. Eur. J. 2019, 25, 16544-16549
(366) Hydride Affinities of Cationic Maingroup-Element Hydrides Across the Periodic Table
E. Blokker, C. G. T. Groen, J. M. van der Schuur, A. G. Talma, F. M. Bickelhaupt
Results in Chemistry 2019, 1, 100007/1-6
(365) Steric Effects Dictate the Formation of Terminal Arylborylene Complexes of Ruthenium from Dihydroboranes
C. Lenczyk, D. Kumar Roy, J. Nitsch, K. Radacki, F. Rauch, F. M. Bickelhaupt, T. B. Marder, H. Braunschweig
Chem. Eur. J. 2019, 25, 13566-13571 (Hot Paper)
(364) Alkali Metal Cation Affinities of Neutral Maingroup-Element Hydrides Across the Periodic Table
Z. Boughlala, C. Fonseca Guerra, F. M. Bickelhaupt
J. Phys. Chem. A 2019, 123, 9137-9148 (Cover & Paul Geerlings Festschrift)
(363) Racemization and Deracemization through Intermolecular Redox Behavior
A. H. J. Engwerda, H. Meekes, F. M. Bickelhaupt, F. P. J. T. Rutjes, E. Vlieg
Chem. Eur. J. 2019, 25, 9639-9642
(362) Dual Activation of Aromatic Diels-Alder Reactions
A. K. Narsaria, T. A. Hamlin, K. Lammertsma, F. M. Bickelhaupt
Chem. Eur. J. 2019, 25, 9902-9912 (Cover & Hot Paper)
(361) PyFrag 2019 — Automating the Exploration and Analysis of Reaction Mechanisms
X. Sun, T. M. Soini, J. Poater, T. A. Hamlin, F. M. Bickelhaupt
J. Comput. Chem. 2019, 40, 2227-2233 (see also the documentation and code repository)
(360) How Dihalogens Catalyze Michael Addition Reactions
T. A. Hamlin, I. Fernandez, F. M. Bickelhaupt
Angew. Chem. 2019, 131, 9015-9020; Angew. Chem. Int. Ed. 2019, 58, 8922-8926
Highlighted by Chemistry World
(359) para-Selective C-H Olefination of Aniline Derivatives via Pd/S,O-Ligand Catalysis
K. Naksomboon, J. Poater, F. M. Bickelhaupt, M. A. Fernandez-Ibanez
J. Am. Chem. Soc. 2019, 141, 6719-6725
(358) Facile Insertion of Carbon Monoxide into a Bismuth–Nitrogen Bond
J. Ramler, J. Poater, F. Hirsch, B. Ritschel, I. Fischer, F. M. Bickelhaupt, C. Lichtenberg
Chem. Sci. 2019, 10, 4169-4176
(357) Nucleophilic Substitution at Di- and Triphosphates: Leaving Group Ability of Phosphate vs Diphosphate
B. van Beek, M. A. van Bochove, T. A. Hamlin, F. M. Bickelhaupt
IOP Electr. Struct. 2019, 1, 024001/1-10
(356) Understanding the Differences Between Iron and Palladium in Cross-Coupling Reactions
X. Sun, M. V. J. Rocha, T. A. Hamlin, J. Poater, F. M. Bickelhaupt
Phys. Chem. Chem. Phys. 2019, 21, 9651-9664 (Cover)
(355) Probing Through-Space Polar–π Interactions in 2,6-Diarylphenols
V. Bosmans, J. Poater, R. Hammink, P. Tinnemans, F. M. Bickelhaupt, J. Mecinovic
J. Org. Chem. 2019, 84, 3632-3637
(354) Structural Distortion of Cycloalkynes Influences Cycloaddition Rates both by Strain and Interaction Energies
T. A. Hamlin, B. J. Levandowski, A. K. Narsaria, K. N. Houk, F. M. Bickelhaupt
Chem. Eur. J. 2019, 25, 6342-6348 (Cover)
(353) Diels-Alder Reactivities of Cycloalkenediones with Tetrazine
B. J. Levandowski, T. A. Hamlin, F. M. Bickelhaupt, K. N. Houk
J. Mol. Model. 2019, 25, 33/1-5
(352) Cation Affinities throughout The Periodic Table
Z. Boughlala, C. Fonseca Guerra, F. M. Bickelhaupt
In: Advances in Inorganic Chemistry; R. van Eldik, R. Puchta, Eds.; Academic Press: San Diego, 2019, Vol. 73, Chapter 6, pp. 123-158 (Thematic volume devoted to ‘Computational Chemistry’)
(351) Chemoselectivity of Tertiary Azides in Strain-Promoted Alkyne-Azide Cycloadditions
D. Svatunek, N. Houszka, T. A. Hamlin, F. M. Bickelhaupt, H. Mikula
Chem. Eur. J. 2019, 25, 754-758
(350) Half-Sandwich Metal-Catalyzed Alkyne [2+2+2] Cycloadditions and the Slippage Span Model
M. Dalla Tiezza, F. M. Bickelhaupt, L. Orian
ChemistryOpen 2019, 8, 143-154 (Cover)
(349) Elucidating the Trends in Reactivity of Aza-1,3-Dipolar Cycloadditions
T. A. Hamlin, D. Svatunek, S. Yu, I. Infante, L. Visscher, F. M. Bickelhaupt
Eur. J. Org. Chem. 2019, 378-386 (Special Issue on Organic Reaction Mechanisms)
–––– 2018 ––––
(348) RNA vs DNA G-Quadruplex: the origin of increased stability
F. Zaccaria, C. Fonseca Guerra
Chem. Eur. J. 2018, 24, 16315-16322 (Cover)
(347) Redox Interconversion between Cobalt(III) Thiolate and Cobalt(II) Disulfide Compounds
F. Jiang, M. Siegler, X. Sun, C. Fonseca Guerra, E. Bouwman
Inorg. Chem. 2018, 57, 8796-8805
(346) NMR 1H-Shielding Constants of hydrogen-bond donor reflect manifestation of the Pauli principle
M. N. C. Zarycz, C. Fonseca Guerra
J. Phys. Chem. Lett. 2018, 9, 3720-3724
(345) Comparison of the DFT-SAPT and canonical EDA schemes for the energy decomposition of various types of noncovalent interactions
O. A. Stasyuk, R. Sedlak, C. Fonseca Guerra, P. Hobza
J. Chem. Theor. Comput. 2018, 14, 3440-3450
(344) Impact of Conformational Effects on the Ring-Chain Equilibrium of Hydrogen-bonded Dinucleosides
C. Montoro-García, N. Bilbao, I. M. Tsagri, F. Zaccaria, M. J. Mayoral, C. Fonseca Guerra, D. Gonzalez-Rodriguez
Chem. Eur. J. 2018, 24, 11983-11991 (Special Issue: 7th EuCheMS)
(343) Relevance of Orbital Interactions and Pauli Repulsion in the Metal-Metal Bond of Coinage Metals
M. B. Brands, J. Nitsch, C. Fonseca Guerra
Inorg. Chem. 2018, 57, 2603-2608
(342) Nature of Intramolecular Resonance Assisted Hydrogen Bonding in Malonaldehyde and Its Saturated Analogue
A. A. Grosch, S. C. C. van der Lubbe, C. Fonseca Guerra
J. Phys. Chem. A 2018, 122, 1813-1820 (Manuel Yáñez and Otilia Mó Festschrift)
(341) Mixed guanine, adenine base quartets: Possible roles of protons and metal ions in their stabilization
D. A. Megger, P. M. Lax, J. Paauwe, C. Fonseca Guerra, B. Lippert
J. Biol. Inorg. Chem. 2018, 23, 41-49 (Special issue to celebrate the 80th birthday of Helmut Sigel)
(340) Reversible self-assembly of water soluble gold(I) complexes
E. Aguiló, A. Moro, R. Gavara, I. Alfonso, Y. Pérez, F. Zaccaria, C. Fonseca Guerra, M. Malfois, C. Baucells, M. Ferrer, J. C. Lima, L. Rodríguez
Inorg. Chem. 2018, 57, 1017-1028 (ACS Editor’s Choice and Cover)
(339) Nature and Strength of Chalcogen–π Bonds
M. Bortoli, S. M. Ahmad, T. A. Hamlin, F. M. Bickelhaupt, L. Orian
Phys. Chem. Chem. Phys. 2018, 20, 27592-27599
(338) Factors Controlling the Diels-Alder Reactivity of Hetero-1,3-Butadienes
S. Yu, H. M. de Bruijn, D. Svatunek, T. A. Hamlin, F. M. Bickelhaupt
ChemistryOpen 2018, 7, 995-1004
(337) Highly Stable and Selective Tetrazines for the Coordination-Assisted Bioorthogonal Ligation with Vinylboronic Acids
S. Eising, A. H. J. Engwerda, F. M. Bickelhaupt, K. M. Bonger
Bioconjugate Chem. 2018, 29, 3054-3059
(336) Arylic C–X Bond Activation by Palladium Catalysts: Activation-Strain Analyses of Reactivity Trends
P. Vermeeren, X. Sun, F. M. Bickelhaupt
Scientific Reports 2018, 8, 10729/1-10
(335) On the Versatility of Organometallic Calixarenes Towards Anion Recognition. Analysis from Relativistic DFT Calculations
A. O. Ortolan, I. Østrøm, G. F. Caramori, R. L. T. Parreira, A. Muñoz-Castro, F. M. Bickelhaupt
Organometallics 2018, 37, 2167-2176
(334) Oxidation of Organic Diselenides and Ditellurides by H2O2 for Bioinspired Catalyst Design
M. Bortoli, F. Zaccaria, M. Dalla Tiezza, M. Bruschi, C. Fonseca Guerra, F. M. Bickelhaupt, L. Orian
Phys. Chem. Chem. Phys. 2018, 20, 20874-20885
(333) Rational Design of Near-Infrared Absorbing Organic Dyes: Controlling the HOMO–LUMO Gap using Quantitative MO Theory
A. K. Narsaria, J. Poater, C. Fonseca Guerra, A. W. Ehlers, K. Lammertsma, F. M. Bickelhaupt
J. Comput. Chem. 2018, 39, 2690-2696
(332) Regioselectivity of the Pauson-Khand Reaction in Single-Walled Carbon Nanotubes
J. P. Martinez, M. Vizuete, L. M. Arellano, A. Poater, F. M. Bickelhaupt, F. Langa, M. Sola
Nanoscale 2018, 10, 15078-15089
(331) A Methodology for the Photocatalyzed Radical Trifluoromethylation of Indoles: A Combined Experimental and Computational Study
S. A. Miller, B. van Beek, T. A. Hamlin, F. M. Bickelhaupt, N. E. Leadbeater
J. Fluorine Chem. 2018, 214, 94-100
(330) Group 9 Metallacyclopentadienes as Key-Intermediates in [2+2+2] Alkyne Cyclotrimerizations. Insight from Activation Strain Analyses
M. Dalla Tiezza, F. M. Bickelhaupt, L. Orian
ChemPhysChem 2018, 19, 1766-1773
(329) Tuning Heterocalixarenes to Improve Their Anion Recognition: A Computational Approach
A. O. Ortolan, I. Østrøm, G. F. Caramori, R. L. T. Parreira, E. H. da Silva, F. M. Bickelhaupt
J. Phys. Chem. A 2018, 122, 3328-3336
(328) Ion-Pair SN2 Reaction of OH– and CH3Cl: Activation Strain Analyses of Counterion and Solvent Effects
J. Z. A. Laloo, L. Rhyman, O. Larranaga, P. Ramasami, F. M. Bickelhaupt, A. de Cozar
Chem. Asian J. 2018, 13, 1138-1147 (Cover)
(327) Origins of the endo and exo Selectivities in Cyclopropenone, Iminocyclopropene, and Triafulvene Diels-Alder Cycloadditions
B. J. Levandowski, T. A. Hamlin, R. C. Helgeson, F. M. Bickelhaupt, K. N. Houk
J. Org. Chem. 2018, 83, 3164-3170
(326) Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent
T. A. Hamlin, M. Swart, F. M. Bickelhaupt
ChemPhysChem 2018, 19, 1315-1330 (Cover + Frontispiece + Cover Profile)
(325) Nucleophilic Substitution in Solution: Activation Strain Analysis of Weak and Strong Solvent Effects
T. A. Hamlin, B. van Beek, L. P. Wolters, F. M. Bickelhaupt
Chem. Eur. J. 2018, 24, 5927-5938
(324) Recognition of Shorter and Longer Trimethyllysine Analogues by Epigenetic Reader Proteins
A. H. K. Al Temimi, R. Belle, K. Kumar, J. Poater, P. Betlem, B. J. G. E. Pieters, R. S. Paton, F. M. Bickelhaupt, J. Mecinovic
Chem. Commun. 2018, 54, 2409-2412
(323) Double CH Activation of a Masked Cationic Bismuth Amide
B. Ritschel, J. Poater, H. Dengel, F. M. Bickelhaupt, C. Lichtenberg
Angew. Chem. 2018, 130, 3887-3891; Angew. Chem. Int. Ed. 2018, 57, 3825-3829
(322) Glucose-Nucleobase Pairs within DNA: Impact of Increased Hydrophobicity, Wider Linking Unit and DNA Polymerase Nucleotide Insertion Studies
E. Vengut-Climent, P. Penalver, R. Lucas, I. Gomez-Pinto, A. Avino, A. M. Muro-Pastor, A. Galbis, M. Violante de Paz, C. Fonseca Guerra, F. M. Bickelhaupt, R. Eritja, C. Gonzalez, J. C. Morales
(321) How Mg2+ Ions Lower the SN2@P Barrier in Enzymatic Triphosphate Hydrolysis
M. A. van Bochove, G. Roos, C. Fonseca Guerra, T. A. Hamlin, F. M. Bickelhaupt
Chem. Commun. 2018, 54, 3448-3451 (Cover)
(320) (Trifluoromethyl) vinyl sulfide: a Building Block for the Synthesis of CF3S-Containing Isoxazolidines
A. Riesco-Dominguez, J. van de Wiel, T. A. Hamlin, B. van Beek, S. Lindell, D. Blanco-Ania, F. M. Bickelhaupt, F. P. J. T. Rutjes
J. Org. Chem. 2018, 83, 1779-1789
(319) Integrative Theory-Experiment Driven Multicomponent Reaction Development
A. Kruithof, J. R. Mulder, J. M. Ruiz, E. Janssen, M. Mooijman, E. Ruijter, C. Fonseca Guerra, F. M. Bickelhaupt, R. V. A. Orru
–––– 2017 ––––
(318) A Metal-Mediated Base Pair that Discriminates Between the Canonical Pyrimidine Nucleobases
J. Biswarup, P. Scharf, N. Sandmann, C. Fonseca Guerra, D. Megger, J. Müller
(317) Cooperativity in the Self-Assembly of the Guanine Nucleobase into Quartet and Ribbon Structures on Surfaces
G. Paragi, C. Fonseca Guerra
Chem. Eur. J. 2017, 23, 3042-3050 (Cover)
(316) The evaluation of 5-amino- and 5-hydroxyuracil derivatives as potential quadruplex-forming agents
G. Paragi, Z. Kupihar, G. Endre, C. Fonseca Guerra, L. Kovacs
Org. Biomol. Chem. 2017, 15, 2125-2270 (Cover)
(315) Influence of Substituents and Environment on NMR Shielding Constants of Supramolecular Complexes based on A–T and A–U Base Pairs
A. C. Castro, M. Swart, C. Fonseca Guerra
Phys. Chem. Chem. Phys. 2017, 19, 13496-13502 (Cover)
(314) Hydrogen bond strength of CC and GG pairs is determined by steric repulsion: electrostatics and charge transfer overruled
S. C. C. van der Lubbe, C. Fonseca Guerra
Chem. Eur. J. 2017, 23, 10249-10253 (Hot paper, Cover and Cover Profile)
(313) Isohexide Dinitriles: a versatile family of renewable platform chemicals
J. Wu, S. Thiyagarajan, C. Fonseca Guerra, P. Eduard, M. Lutz, B. A. J. Noordover, C. E. Koning, D. S. van Es
ChemSusChem 2017, 10, 3202-3211 (Cover)
(312) Alkali Metal Cation Affinities of Anionic Maingroup-Element Hydrides Across the Periodic Table
Z. Boughlala, C. Fonseca Guerra, F. M. Bickelhaupt
Chem. Asian J. 2017, 12, 2604-2611 (Cover)
(311) The Role of Orbital Interactions and Activation Strain (Distortion Energies) on Reactivities in the Normal and Inverse Electron-Demand Cycloadditions of Strained and Unstrained Cycloalkenes
B. J. Levandowski, T. A. Hamlin, F. M. Bickelhaupt, K. N. Houk
J. Org. Chem. 2017, 82, 8668-8675
(310) Role of the Chalcogen (S, Se, Te) in the Oxidation Mechanism of the Glutathione Peroxidase Active Sit
M. Bortoli, M. Torsello, F. M. Bickelhaupt, L. Orian
ChemPhysChem 2017, 18, 2990-2998 (Cover and Cover Profile)
(309) Macrocycles All Aflutter: An Allylic Center Reveals Conformational Dynamics of [13]-Macrodilactones
K. M. Rutledge, T. A. Hamlin, D. Baldisseri, F. M. Bickelhaupt, M. W. Peczuh
Chem. Asian J. 2017, 12, 2623-2633
(308) How the Electron-Deficient Cavity of Heterocalixarenes Recognizes Anions. Insights from Computation
A. O. Ortolan, G. F. Caramori, F. M. Bickelhaupt, R. L. T. Parreira, A. Munoz-Castro, T. Kar
Phys. Chem. Chem. Phys. 2017, 19, 24696-24705
(307) Stabilization of 2,6-Diarylanilinum Cation by Through-Space Cation–π Interactions
J. Simo Padial, J. Poater, D. T. Nguyen, P. Tinnemans, F. M. Bickelhaupt, J. Mecinovic
J. Org. Chem. 2017, 82, 9418-9424
(306) Deracemization of a Racemic Sulfoxide Using Viedma Ripening”
A. H. J. Engwerda, N. Koning, P. Tinnemans, H. Meekes, F. M. Bickelhaupt, F. P. J. T. Rutjes, E. Vlieg
Cryst. Growth Des. 2017, 17, 4454-4457
(305) Regio and Stereoselectivity in 1,3-Dipolar Cycloadditions: Activation Strain Analyses for Reactions of Hydrazoic Acid with Substituted Alkenes
F. S. Vilhena, F. M. Bickelhaupt, J. W. M. Carneiro
Eur. J. Org. Chem. 2017, 4313-4318
(304) Cesium’s Off-the-map Valence Orbital
M. G. Goesten, M. Rahm, F. M. Bickelhaupt, E. J. M. Hensen
Angew. Chem. 2017, 129, 9904-9908; Angew. Chem. Int. Ed. 2017, 56, 9772-9776
(303) Kekulene: Structure, Stability and Nature of H•••H Interactions in Large PAHs
J. Poater, J. Paauwe, S. Pan, G. Merino, C. Fonseca Guerra, F. M. Bickelhaupt
Molec. Astrophys. 2017, 6, 19-26
(302) Understanding the Reactivity of Ion-Encapsulated Fullerenes
Y. Garcia-Rodeja, M. Sola, F. M. Bickelhaupt, I. Fernandez
Chem. Eur. J. 2017, 23, 11030-11036 (Cover)
(301) B-DNA Model Systems in Non-Terran Bio-Solvents: Implications for Structure, Stability and Replication
T. A. Hamlin, J. Poater, C. Fonseca Guerra, F. M. Bickelhaupt
Phys. Chem. Chem. Phys. 2017, 19, 16969-16978 (Cover)
(300) Analyzing Reaction Rates with the Distortion/Interaction-Activation Strain Model
F. M. Bickelhaupt, K. N. Houk
Angew. Chem. 2017, 129, 10204-10221 (Frontispiece & Cover); Angew. Chem. Int. Ed. 2017, 56, 10070-10086 (Frontispiece & Cover)
See also the highlight by Steven Bachrach about this review article
(299) Nature of the Ru–NO Coordination Bond: Kohn-Sham Molecular Orbital and Energy Decomposition Analysis
R. Orenha, M. V. J. Rocha, J. Poater, S. E. Galembeck, F. M. Bickelhaupt
ChemistryOpen 2017, 6, 410-416
(298) Activation Strain Analysis of SN2 Reactions at C, N, O and F Centers
J. Kubelka, F. M. Bickelhaupt
J. Phys. Chem. A 2017, 121, 885-891
(297) Silylene-Induced Reduction of [Mn2(CO)10]: Formation of a Five-Coordinate Silicon(iv) Complex with an O-Bound [(OC)4Mn=Mn(CO)4]2– Ligand
J. A. Baus, J. Poater, F. M. Bickelhaupt, R. Tacke
Eur. J. Inorg. Chem. 2017, 186-191
(296) Asymmetric Identity SN2 Transition States: Nucleophilic Substitution at α-Substituted Carbon and Silicon Centers
M. V. J. Rocha, N. W. G. Smits, L. P. Wolters, A. de Cózar, C. Fonseca Guerra, T. C. Ramalho, F. M. Bickelhaupt
Int. J. Mass Spectrom. 2017, 413, 85-91
(295) Formation of a Trifluorophosphane Platinum(II) Complex via P–F Bond Activation of Phosphorus Pentafluoride with a Pt(0) Complex
N. Arnold, R. Bertermann, F. M. Bickelhaupt, H. Braunschweig, M. Drisch, M. Finze, F. Hupp, J. Poater, J. A. P. Sprenger
Chem. Eur. J. 2017, 23, 5948-5952
(294) Unusually High Coordination Numbers in d10-[M(NHC)n] Complexes Through Enhanced π-Back Donation. A DFT Study
J. Nitsch, L. P. Wolters, C. Fonseca Guerra, F. M. Bickelhaupt, A. Steffen
Chem. Eur. J. 2017, 23, 614-622
(293) 8-Coordinate Fluoride in a Silicate Double-4-Ring
M. G. Goesten, R. Hoffmann, F. M. Bickelhaupt, E. J. M. Hensen
Proc. Nat. Acad. Sci. 2017, 114, 828-833
See also highlight in Science: J. Yeston ––– “Fluorine frolicking with eight friends" ––– Science 2017, 355, 592-593
–––– 2016 ––––
(292) Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials using Force Field Calculations based on Energy Decomposed Density Functional Theory
J. Heinen, N. Burtch, K. Walton, C. Fonseca Guerra, D. Dubbeldam
Chem. Eur. J. 2016, 22, 18045-18050
(291) Computational understanding and experimental characterization of twice-as-smart quadruplex ligands as chemical sensors of bacterial nucleotide second messengers
J. Zhou, B. T. Roembke, G. Paragi, A. Laguerre, H. O. Sintim, C. Fonseca Guerra, D. Monchaud
(290) Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis set
D. Paschoal, C. Fonseca Guerra, M. A. L. de Oliveira, T. C. Ramalho, H. F. dos Santos
J. Comput. Chem. 2016, 37, 2360-2373
(289) Modified guanines as constituents of smart ligands for nucleic acid quadruplexes
M. Durec, F. Zaccaria, C. Fonseca Guerra, R. Marek
Chem. Eur. J. 2016, 22, 10912-10922
(288) The Role of Alkali Metal Cations in the Stabilization of Guanine Quadruplexes: Why K+ is the best
F. Zaccaria, G. Paragi, C. Fonseca Guerra
Phys. Chem. Chem. Phys. 2016, 18, 20895-20904 (Cover of the DFT Developments Themed Issue)
(287) Insights on Selenium and Tellurium Diaryldichalcogenides: a benchmark DFT study
F. Zaccaria, L. P. Wolters, C. Fonseca Guerra, L. Orian
J. Comput. Chem. 2016, 37, 1672-1680
(286) A new insight into the nature of bonding in the dimers of Lappert’s stannylene and its Ge analogs. A quantum mechanical study
R. Sedlak, O. A. Stasyuk, C. Fonseca Guerra, J. Řezáč, A. Růžička, P. Hobza
J. Chem. Theor. Comput. 2016, 12, 1696-1704
(285) Effect of the intra- and intermolecular interactions on properties of the para-substituted nitrobenzene derivatives
H. Szatylowicz, O. A. Stasyuk, C. Fonseca Guerra, T. M. Krygowski
Crystals 2016, 6, 29 (Special Issue "Analysis of hydrogen bonds in crystals”)
(284) How amino and nitro substituents direct electrophilic aromatic substitution in benzene: an explanation with Kohn–Sham molecular orbital theory and Voronoi deformation density analysis
O. A. Stasyuk, H. Szatylowicz, T. M. Krygowski, C. Fonseca Guerra
Phys. Chem. Chem. Phys. 2016, 18, 11624-11633 (Cover of the Kekulé Themed Issue: Electron Delocalization and Aromaticity)
(283) A Combined Computational and Experimental Investigation of the Oxidative Ring-Opening of Cyclic Ethers by Oxoammonium Cations
J. L. Loman, E. R. Carnaghan, T. A. Hamlin, J. M. Ovian, C. B. Kelly, M. A. Mercadante, N. E. Leadbeater
Org. Biomol. Chem. 2016, 14, 3883–3888
(282) Rules of Macrocycle Topology: A [13]-Macrodilactone Case Study
A. N. Magpusao, K. Rutledge, T. A. Hamlin, J. M. Lawrence, B. Q. Mercado, N. E. Leadbeater, M. W. Peczuh
Chem. Eur. J. 2016, 22, 6001–6011
(281) The 4th International Conference on Chemical Bonding
J. M. Ugalde, P. Bultinck, F. M. Bickelhaupt, A. N. Alexandrova
J. Phys. Chem. A 2016, 120, 9353-9356 (Viewpoint)
(280) Deeper Insight into the Diels-Alder Reaction through the Activation Strain Model
I. Fernandez, F. M. Bickelhaupt
Chem. Asian J. 2016, 11, 3297-3304 (Cover & Frontispiece)
(279) New Insights into the Reactivity of Cisplatin with Free and Restrained Nucleophiles: Energetic Costs of the Three Nucleophilic Substitution Reactions Involved in Cisplatin Activation
A. de Cozar, E. Ortega-Carrasco, E. San Sebastian, O. Larranaga, J.-D. Marechal, F. M. Bickelhaupt, F. P. Cossio
ChemPhysChem 2016, 17, 3932-3947
(278) Understanding the Oxidative Addition of s-Bonds to Group 13 Compounds
Y. García-Rodeja, F. M. Bickelhaupt, I. Fernández
Chem. Eur. J. 2016, 22, 13669-13676
(277) Stereoselective Synthesis of 1-Tuberculosinyl Adenosine; A Unique Virulence Factor of Mycobacterium Tuberculosis
J. Buter, D. Heijnen, I. C. Wan, F. M. Bickelhaupt, D. C. Young, E. Otten, D. B. Moody, A. J. Minnaard
J. Org. Chem. 2016, 81, 6686-6696
(276) Glucose-Nucleobase Pseudo Base Pairs: Biomolecular Interactions within DNA
E. Vengut-Climent, I. Gomez-Pinto, R. Lucas, P. Penalver, A. Avino, C. Fonseca Guerra, F. M. Bickelhaupt, R. Eritja, C. Gonzalez, J. C. Morales
Angew. Chem. 2016, 128, 8785-8789; Angew. Chem. Int. Ed. 2016, 55, 8643-8647
(275) The Oscillatory Growth of Zirconium and Hafnium Based UiO-66: A Solid-State Clock Reaction
M. G. Goesten, M. F de Lange, A. I. Olivos Suarez, A. V. Bavykina, P. Serra-Crespo, C. Krywka, F. M. Bickelhaupt, F. Kapteijn, J. Gascon
(274) Addition-Elimination or Nucleophilic Substitution? Understanding the Energy Profiles for the Reaction of Chalcogenolates with Dichalcogenides
M. Bortoli, L. P. Wolters, L. Orian, F. M. Bickelhaupt
J. Chem. Theory Comput. 2016, 12, 2752-2761
(273) Reaction Mechanism and Regioselectivity of the Bingel-Hirsch Addition of Dimethyl Bromomalonate to La@C2v-C82
J. P. Martinez, M. Garcia-Borras, S. Osuna, J. Poater, F. M. Bickelhaupt, M. Sola
Chem. Eur. J. 2016, 22, 5953-5962
(272) Alkali Metal Cation versus Proton and Methyl Cation Affinities: Structure and Bonding Mechanism
Z. Boughlala, C. Fonseca Guerra, F. M. Bickelhaupt
ChemistryOpen 2016, 5, 247-253
(271) Synthesis and Hydrolysis of Alkoxy(aminoalkyl)diorganylsilanes of the Formula Type R2(RO)Si(CH2)nNH2 (R = Alkyl, n = 1–3): A Systematic Experimental and Computational Study
J. Ehbets S. Lorenzen, C. Mahler, R. Bertermann, A. Berkefeld, J. Poater, E. Fritz-Langhals, R. Weidner, F. M. Bickelhaupt, R. Tacke
Eur. J. Inorg. Chem. 2016, 1641-1659
(270) [4+2] and [2+2] Cycloadditions of Benzyne to C60 and Zig-Zag Single-Walled Carbon Nanotubes: The Effect of the Curvature
J. P. Martinez, F. Langa, F. M. Bickelhaupt, S. Osuna, M. Sola
J. Phys. Chem. C 2016, 120, 1716-1726
(269) Ion-Pair SN2 Substitution: Activation Strain Analyses of Counter-Ion and Solvent Effects
J. Z. A. Laloo, L. Rhyman, P. Ramasami, F. M. Bickelhaupt, A. de Cozar
Chem. Eur. J. 2016, 22, 4431-4439 (Cover)
(268) Halogen Atoms are Simultaneously Halogen-Bond Donor and Acceptor in Halogen-Bonded Haloamine Tetramers
J. Dominikowska, F. M. Bickelhaupt, M. Palusiak, C. Fonseca Guerra
ChemPhysChem 2016, 17, 474-480 (Cover)
(267) Reactivity and Selectivity of Bowl-Shaped Polycyclic Aromatic Hydrocarbons: Relationship to C60
Y. Garcia-Rodeja, M. Sola, F. M. Bickelhaupt, I. Fernandez
Chem. Eur. J. 2016, 22, 1368-1378
(266) Substituent Effects on the Optical Properties of Naphthalene Diimides. A Frontier Orbital Analysis Across the Periodic Table
J. R. Mulder, C. Fonseca Guerra, J. C. Slootweg, K. Lammertsma, F. M. Bickelhaupt
J. Comput. Chem. 2016, 37, 304-313 (Cover, for Paul Schleyer memorial issue)
–––– 2015 ––––
(265) Crystallographic and Computational Study on Cationic Triply Hydrogen-Bonded Nucleobases without Direct Anionic Stabilization
A. Vellé, A. Cebollada, S. Ruiz, C. Fonseca Guerra, P. J. Sanz Miguel
Cryst. Growth. Des. 2015, 15, 5873-5878
(264) Thermodynamic Aspects of Aurophilic Hydrogelators
R. Gavara , E. Aguiló, C. Fonseca Guerra, Laura Rodríguez, J. C. Lima
Inorg. Chem. 2015, 54, 5195-5203
(263) The Role of Aromaticity, Hybridisation, Electrostatics and Covalency in Resonance-Assisted Hydrogen Bonds of AT Base Pair and Mimics
L. Guillaumes, S. Simon, C. Fonseca Guerra
ChemistryOpen 2015, 4, 318-327 (Cover and Author Profile)
Spotlight in Angew. Chem. Int. Ed.
Spotlight in Chem. Eur. J
(262) Theoretical study of electron-attracting ability of the nitro group. Classical and reverse substituent effects
O. A. Stasyuk, H. Szatylowicz, C. Fonseca Guerra, T. M. Krygowski
Struct. Chem. 2015, 26, 905-913
(261) A highly stabilizing silver(I)-mediated base pair in parallel-stranded DNA
I. Sinha, C. Fonseca Guerra, J. Müller
Angew. Chem. Int. Ed. 2015, 54, 3603-3606
(260) Insights into the Structure of Intrastrand Cross-Links DNA lesions-containing oligonucleotides: G[8-5m]T and G[8-5]C from Molecular Dynamics Simulations
E. Dumont, T. Dršata, C. Fonseca Guerra, F. Lankaš
Biochemistry 2015, 54, 1259-1267
(259) Covalency in Resonance-Assisted Halogen Bonds Demonstrated with Cooperativity in N-Halo-Guanine Quartets
L.P. Wolters, N. W. G. Smits, C. Fonseca Guerra
Phys. Chem. Chem. Phys. 2015, 17, 1585-1592 (Cover)
(258) Toward a Unified Mechanism for Oxoammonium Salt-Mediated Oxidation Reactions: A Theoretical and Experimental Study Using a Hydride Transfer Model
T. A. Hamlin, C. B. Kelly, J. M. Ovian, R. J. Wiles, L. J. Tilley, N. E. Leadbeater
J. Org. Chem. 2015, 80, 8150-8167
(257) Chemical Basis for the Recognition of Trimethyllysine by Epigenetic Reader Proteins
J. J. A. G. Kamps, J. Huang, J. Poater, C. Xu, B. J. G. E. Pieters, A. Dong, J. Min, W. Sherman, T. Beuming, F. M. Bickelhaupt, H. Li, J. Mecinovic
Nature Commun. 2015, 6, 8911/1-12
(256) Role of Steric Attraction and Bite-Angle Flexibility in Metal-Mediated C–H Bond Activation
L. P. Wolters, R. Koekkoek, F. M. Bickelhaupt
ACS Catalysis 2015, 5, 5766-5775
(255) Reactivity of the Donor-Stabilized Silylenes [iPrNC(Ph)NiPr]2Si and [iPrNC(NiPr2)NiPr]2Si towards CO2 and CS2
F. M. Mück, J. A. Baus, M. Nutz, C. Burschka, J. Poater, F. M. Bickelhaupt, R. Tacke
Chem. Eur. J. 2015, 21, 16665-16672
(254) Six-coordinate Group-13 Complexes: Role of d Orbitals and Electron-Rich Multi-center Bonding
M. G. Goesten, C. Fonseca Guerra, F. Kapteijn, J. Gascon, F. M. Bickelhaupt
Angew. Chem. 2015, 127, 12202-12206; Angew. Chem. Int. Ed. 2015, 54, 12034-12038 (VIP: very important paper and Cover German / Cover English)
(253) Factors Controlling b-Elimination Reactions in Group-10 Complexes
E. D. Sosa Carrizo, F. M. Bickelhaupt, I. Fernandez
Chem. Eur. J. 2015, 21, 14362-14369 (Hot Paper, Cover and Cover Profile)
(252) Stable Four-Coordinate Guanidinatosilicon(iv) Complexes with SiN3El Skeletons (El = S, Se, Te) and Si=El Double Bonds
F. M. Mück, D. Kloß, J. A. Baus, C. Burschka, R. Bertermann, J. Poater, C. Fonseca Guerra, F. M. Bickelhaupt, R. Tacke
Chem. Eur. J. 2015, 21, 14011-14021
(251) Selective C–H and C–C Bond Activation: Electronic Regimes as Tool for Designing d10-MLn Catalysts
L. P. Wolters, F. M. Bickelhaupt
Chem. Asian J. 2015, 10, 2272-2282 (Cover, Spotlight in Angew. Chem. Int. Ed. 2015, 54, 12540, Spotlight in Chem. Eur. J. 2015, 21, 15888)
(250) Computational (DFT) and Experimental (EXAFS) Study of the Interaction of [Ir(IMes)(H)2(L)3] with Substrates and Co-Substrates Relevant for SABRE in Dilute Systems
B. J. A. van Weerdenburg, A. H. J. Engwerda, N. Eshuis, A. Longo, D. Banerjee, M. Tessari, C. Fonseca Guerra, F. P. J. T. Rutjes, F. M. Bickelhaupt, M. C. Feiters
Chem. Eur. J. 2015, 21, 10482-10489
(249) Direct Observation of Mercury–Nitrogen Bond in Thymine–HgII–Thymine Base Pair with 199Hg NMR Spectroscopy
T. Dairaku, K. Furuita, H. Sato, J. Sebera, D. Yamanaka, H. Otaki, S. Kikkawa, Y. Kondo, R. Katahira, F. M. Bickelhaupt, C. Fonseca Guerra, A. Ono, V. Sychrovsky, C. Kojima, Y. Tanaka
Chem. Commun. 2015, 51, 8488-8491
(248) The Activation Strain Model & Molecular Orbital Theory
L. P. Wolters, F. M. Bickelhaupt
WIRES Comput. Mol. Sci. 2015, 5, 324-343
(247) Understanding the Reactivity of Endohedral Metallofullerenes: C78 versus Sc3N@C78
F. M. Bickelhaupt, M. Sola, I. Fernandez
Chem. Eur. J. 2015, 21, 5760-5768 (Hot Paper + Cover)
(246) Bite-Angle Bending as a Key for Understanding Group-10 Metal Reactivity of d10-[M(NHC)2] Complexes with Sterically Modest NHC Ligands
F. Hering, J. Nitsch, U. Paul, A. Steffen, F. M. Bickelhaupt, U. Radius
(245) How the Disulfide Conformation Determines the Disulfide/Thiol Redox Potential
G. Roos, C. Fonseca Guerra, F. M. Bickelhaupt
J. Biomol. Struct. Dyn. 2015, 33, 93-103
(244) Is Halogen Atom Orbital Overlap a Correct Physical Explanation for Hydrogen Halide and Alkyl Halide Bond Strengths and Acidity?
D. Devarajan, S. Gustafson, F. M. Bickelhaupt, D. H. Ess
J. Chem. Educ. 2015, 92, 286-290
(243) Activation-Strain Analysis Reveals Unexpected Origin of Fast Reactivity in Heteroaromatic Azadiene Inverse-Electron-Demand Diels-Alder Cycloadditions
A. Talbot, D. Devarajan, S. J. Gustafson, I. Fernandez, F. M. Bickelhaupt, D. H. Ess
–––– 2014 ––––
(242) A Continuous-Flow Approach to 3,3,3-Trifluoromethylpropenes: Bringing Together Grignard Addition, Peterson Elimination, Inline Extraction, and Solvent Switching
T. A. Hamlin, G. M. L. Lazarus, C. B. Kelly, N. E. Leadbeater
Org. Process. Res. Dev. 2014, 18, 1253–1258
(241) 1,3-γ-Silyl-Elimination in Electron-Deficient Cationic Systems
M. A. Mercadante, C. B. Kelly, T. A. Hamlin, K. R. Delle Chiaie, D. C. Fager, B. L. C. Glod, K. E. Hansen, C. R. Hill, R. M. Leising, C. L. Lynes, A. E. MacInnis, M. R. McGohey, S. A. Murray, M. C. Piquette, S. L. Roy, R. M. Smith, K. R. Sullivan, B. H. Truong, K. M. Vailonis, V. Gorbatyuk, N. E. Leadbeater, L. J. Tilley
(240) Methylenation of Perfluoroalkyl Ketones Using a Peterson Olefination Approach
T. A. Hamlin, C. B. Kelly, R. M. Cywar, N. E. Leadbeater
J. Org. Chem. 2014, 79, 1145–1155
(239) Oxoammonium Salt Oxidations of Alcohols in the Presence of Pyridine Bases
J. M. Bobbitt, A. L. Bartelson, W. F. Bailey, T. A. Hamlin, C. B. Kelly
J. Org. Chem. 2014, 79, 1055–1067
(238) Incorporation of Continuous-Flow Processing into the Undergraduate Teaching Laboratory: Key Concepts and Two Case Studies
N. E. Leadbeater, T. A. Hamlin
in “Flow Chemistry: Organic Synthesis in Motion”, De Gruyter, Berlin, 2014, 1st ed. Chapter 9, pp 259-273
(237) Protonation of the biologically relevant CuII µ-thiolate complex: ligand dissociation or formation of a protonated CuI disulfide species?
E. C. M. Ording-Wenker, M. van der Plas, M. A. Siegler, C. Fonseca Guerra, E. Bouwman
Chem. Eur. J. 2014, 20, 16913-16921 (Hot Paper and Cover)
(236) Highly Accelerated Inverse Electron-Demand Cycloaddition of Electron-Deficient Azides with Aliphatic Cyclooctynes
J. Dommerholt, O. van Rooijen, A. Borrmann, C. Fonseca Guerra, F. M. Bickelhaupt, F. L. van Delft
Nature Commun. 2014, 5, 5378/1-7
(235) Reactions of the Donor-Stabilized Silylene Bis[N,N'-diisopropyl-benzamidinato(—)]silicon(II) with Brønsted Acids
K. Junold, K. Sinner, J. A. Baus, C. Burschka, C. Fonseca Guerra, F. M. Bickelhaupt, R. Tacke
Chem. Eur. J. 2014, 20, 16462-16466
(234) Controlling the Oxidative Addition of Aryl Halides to Au(I)
I. Fernandez, L. P. Wolters, F. M. Bickelhaupt
J. Comput. Chem. 2014, 35, 2140-2145 (Cover)
(233) Bis[N,N'-diisopropylbenzamidinato(—)]silicon(II): Lewis Acid/Base Reactions with Triorganyl-boranes
K. Junold, J. A. Baus, C. Burschka, C. Fonseca Guerra, F. M. Bickelhaupt, R. Tacke
Chem. Eur. J. 2014, 20, 12411-12415
(232) Rationalizing the Structural Variability of the Exocyclic Amino Groups in Nucleobases and their Metal Complexes: Cytosine and Adenine
C. Fonseca Guerra, P. J. Sanz Miguel, A. Cebollada, F. M. Bickelhaupt, B. Lippert
Chem. Eur. J. 2014, 20, 9494-9499 (Frontispiece)
Spotlight in Angew. Chem. Int. Ed.
(231) Diastereoselective One-pot Synthesis of Tetra-Functionalized 2-Imidazolines
G. V. Janssen, P. Slobbe. M. Mooijman, A. Kruithof, A. W. Ehlers, C. Fonseca Guerra, F. M. Bickelhaupt, J. C. Slootweg, E. Ruijter, K. Lammertsma, R. V. A. Orru
J. Org. Chem. 2014, 79, 5219-5226
(230) Insight into the Thermodynamics of the CuII mu-Thiolate and CuI Disulfide Equilibrium
E. C. M. Ording-Wenker, M. van der Plas, M. A. Siegler, S. Bonnet, F. M. Bickelhaupt, C. Fonseca Guerra, E. Bouwman
Inorg. Chem. 2014, 53, 8494-8504
(229) Origin of Reactivity Trends of Noble-Gas Endohedral Fullerenes Ng2@C60 (Ng = He to Xe)
I. Fernandez, M. Sola, F. M. Bickelhaupt
J. Chem. Theory Comput. 2014, 10, 3863-3870
(228) The Many Faces of Halogen Bonding: A Review of Theoretical Models and Methods
L. P. Wolters, P. Schyman, M. J. Pavan, W. L. Jorgensen, F. M. Bickelhaupt, S. Kozuch
WIRES Comput. Mol. Sci. 2014, 4, 523-540
(227) Effects of the Protonation State in the Interaction of an HIV-1 Reverse Transcriptase (RT) Amino Acid, Lys101, and a Non Nucleoside RT Inhibitor, GW420867X
S. E. Galembeck, F. M. Bickelhaupt, C. Fonseca Guerra, E. Galembeck
J. Mol. Model. 2014, 20, 2332/1-11
(226) New Concepts for Designing d10-M(L)n Catalysts: d Regime, s Regime and Intrinsic Bite-Angle Flexibility
L. P. Wolters, W. J. van Zeist, F. M. Bickelhaupt
Chem. Eur. J. 2014, 20, 11370-11381 (Cover)
(225) Theoretical and Experimental Study of Charge Transfer through DNA: Impact of Mercury Mediated T-Hg-T Base Pair
I. Kratochvilova, M. Golan, M. Vala, M. Sperova, M. Weiter, O. Pav, J. Sebera, I. Rosenberg, V. Sychrovsky, Y. Tanaka, F. M. Bickelhaupt
J. Phys. Chem. B 2014, 118, 5374-5381
(224) B-DNA Structure and Stability: The Role of Hydrogen Bonding, pi-pi Stacking Interactions, Twist-Angle, and Solvation
J. Poater, M. Swart, F. M. Bickelhaupt, C. Fonseca Guerra
Org. Biomol. Chem. 2014, 12, 4691-4700
(223) The Activation Strain Model and Molecular Orbital Theory: Understanding and Designing Chemical Reactions
I. Fernandez, F. M. Bickelhaupt
Chem. Soc. Rev. 2014, 43, 4953-4967
(222) The Donor-Stabilized Silylene Bis[N,N´-diisopropylbenzamidinato(–)]silicon(II): Synthesis, Electronic Structure, and Reactivity
K. Junold, M. Nutz, J. A. Baus, C. Burschka, C. Fonseca Guerra, F. M. Bickelhaupt, R. Tacke
Chem. Eur. J. 2014, 20, 9319-9329
(221) Silicon α-Effect: A Systematic Experimental and Computational Study of the Hydrolysis of Cα- and Cγ-Functionalized Alkoxytriorganylsilanes of the Formula Type ROSiMe2(CH2)nX (R = Me, Et; n = 1, 3; X = Functional Group)
A. Berkefeld, C. Fonseca Guerra, R. Bertermann, D. Troegel, J. O. Daiß, J. Stohrer, F. M. Bickelhaupt, R. Tacke
Organometallics 2014, 33, 2721-2737
(220) d10-ML2 Complexes: Structure, Bonding and Reactivity
L. P. Wolters, F. M. Bickelhaupt
(219) The EDA Perspective of Chemical Bonding
F. M. Bickelhaupt, G. Frenking
In: The Nature of the Chemical Bond Revisited; G. Frenking, S. S. Shaik, Eds.; Wiley-VCH: New York, 2014
(218) Stabilisation of 2,6-Diarylpyridinium Cation by Through-Space Polar-π Interactions
J. Simo Padial, R. de Gelder, C. Fonseca Guerra, F. M. Bickelhaupt, J. Mecinovic
Chem. Eur. J. 2014, 20, 6268-6271
(217) Substituent Effect in Benzene Dication
M. Palusiak, M. Domagala, J. Dominikowska, F. M. Bickelhaupt
Phys. Chem. Chem. Phys. 2014, 16, 4752-4763
(216) Understanding E2 versus SN2 Competition under Acidic and Basic Conditions
L. P. Wolters, Y. Ren, F. M. Bickelhaupt
Spotlight in Angew. Chem. Int. Ed.
Spotlight in Chem. Eur. J.
(215) Ene-ene-yne Reactions: Activation Strain Analysis and Role of Aromaticity
I. Fernandez, F. M. Bickelhaupt, F. P. Cossio
Chem. Eur. J. 2014, 20, 10791-10801
(214) Indenyl Effect Due to Metal Slippage? In Silico Exploration of Rhodium-Catalyzed Acetylene [2+2+2] Cyclotrimerization
L. Orian, M. Swart, F. M. Bickelhaupt
ChemPhysChem 2014, 14, 219-228
(213) Origin of the "Endo Rule" in Diels-Alder reactions
I. Fernandez, F. M. Bickelhaupt
–––– 2013 ––––
(212) Raman Spectroscopy as a Tool for Monitoring Mesoscale Continuous-Flow Organic Synthesis: Equipment Interface and Assessment in Four Medicinally-Relevant Reactions
T. A. Hamlin, N. E. Leadbeater
Beilstein J. Org. Chem. 2013, 9, 1843–1852
(211) Tools for Monitoring Reactions Performed Using Microwave Heating
N. E. Leadbeater, J. R. Schmink, T. A. Hamlin
in “Microwaves in Organic Synthesis”, Wiley-VCH, 2013, 3rd ed. Chapter 8, pp 347-374
(210) Dehydrogenation of Perfluoroalkyl Ketones by Using a Recyclable Oxoammonium Salt
T. A. Hamlin, C. B. Kelly, N. E. Leadbeater
Eur. J. Org. Chem. 2013, 3658–3661
(209) In Silico Design of Heteroaromatic Half-Sandwich Rh(I) Catalysts for Acetylene [2+2+2] Cyclotrimerization: Evidence of a Reverse Indenyl Effect
L. Orian, L. P. Wolters, F. M. Bickelhaupt
Chem. Eur. J. 2013, 19, 13337-13347 (Cover)
(208) Normal-to-Abnormal Rearrangement and NHC Activation in Three-Coordinate Iron(II) Carbene Complexes
B. M. Day, T. Pugh, D. Hendriks, C. Fonseca Guerra, D. J. Evans, F. M. Bickelhaupt, R. A. Layfield
J. Am. Chem. Soc. 2013, 135, 13338-13341
(207) Neutral Six-Coordinate and Cationic Five-Coordinate Silicon(iv) Complexes with Two Bidentate Monoanionic N,S-Pyridine-2-thiolato(-) Ligands
J. A. Baus, C. Burschka, R. Bertermann, C. Fonseca Guerra, F. M. Bickelhaupt, R. Tacke
Inorg. Chem. 2013, 52, 10664-10676
(206) Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H– + CH4 → CH4 + H–
M. Swart, F. M. Bickelhaupt
(205) B-DNA Structure and Stability as Function of Nucleic Acid Composition. Dispersion-Corrected DFT Study of Dinucleoside-Monophosphate Single and Double Strands
G. Barone, C. Fonseca Guerra, F. M. Bickelhaupt
ChemistryOpen 2013, 2, 186-193
Spotlight in Angew. Chem. Int. Ed.
Highlighted in ChemistryOpen
(204) Aggregation and Cooperative Effects in the Aldol Reactions of Lithium Enolates
O. Larranaga, A. de Cozar, F. M. Bickelhaupt, R. Zangi, F. P. Cossio
Chem. Eur. J. 2013, 19, 13761-13773
(203) Reactivity in Nucleophilic Vinylic Substitution (SNV): SNVπ versus SNVσ Mechanistic Dichotomy
I. Fernandez, F. M. Bickelhaupt, E. Uggerud
J. Org. Chem. 2013, 78, 8574-8584
(202) Supramolecular H-bonded Porous Networks at Surfaces: Exploiting Primary and Secondary Interactions in a Bi-component Melamine-Xanthine System
A. Ciesielski, S. Haar, G. Paragi, Z. Kupihar, Z. Kele, S. Masiero, C. Fonseca Guerra, F. M. Bickelhaupt, G. P. Spada, L. Kovacs, P. Samori
Phys. Chem. Chem. Phys. 2013, 15, 12442-12446
(201) Nonlinear d10-ML2 Transition Metal Complexes
L. P. Wolters, F. M. Bickelhaupt
ChemistryOpen 2013, 2, 106-114 (Cover and Cover Profile)
Spotlight in Angew. Chem. Int. Ed.
Spotlight in Chem. Eur. J.
(200) Why do Cycloaddition Reactions Involving C60 Prefer [6,6]- over [5,6]-Bonds?
I. Fernandez, M. Sola, F. M. Bickelhaupt
Chem. Eur. J. 2013, 19, 7416-7422
(199) Symmetrical P4 Cleavage at Cobalt Half Sandwich Complexes [(η5-C5H5)Co(L)] (L = CO, NHC) - A Computational Case Study on the Mechanism of Symmetrical P4 Degradation to P2 Ligands
B. Zarzycki, F. M. Bickelhaupt, U. Radius
Dalton Trans. 2013, 42, 7468-7481
(198) Stereodivergent SN2@P Reactions of Borane Oxazaphospholidines: Experimental and Theoretical Studies
H. Zijlstra, T. Leon, A. de Cozar, C. Fonseca Guerra, D. Byrom, A. Riera, X. Verdaguer, F. M. Bickelhaupt
J. Am. Chem. Soc. 2013, 135, 4483-4491
(197) Self-Assembly of N3-Substituted Xanthines in the Solid State and at the Solid-Liquid Interface
A. Ciesielski, S. Haar, A. Benyei, G. Paragi, C. Fonseca Guerra, F. M. Bickelhaupt, S. Masiero, J. Szolomajer, P. Samori, G. P. Spada, L. Kovacs
(196) Supramolecular Ring Structures of 7-Methylguanine: A Computational Study of its Self-Assembly and Anion Binding
G. Paragi, Z. Kupihar, C. Fonseca Guerra, F. M. Bickelhaupt, L. Kovacs
(195) X2Y2 Isomers: Tuning Structure and Relative Stability through Electronegativity Differences (X = H, Li, Na, F, Cl, Br, I; Y = O, S, Se, Te)
M. El-Hamdi, J. Poater, F. M. Bickelhaupt, M. Sola
Inorg. Chem. 2013, 52, 2458-2465
(194) Guanine, Xanthine and Uric Acid Assemblies: Comparative Theoretical and Experimental Studies
G. Paragi, J. Szszolomajer, Z. Kupihar, G. Batta, Z. Kele, P. Padar, B. Penke, H. Zijlstra, C. Fonseca Guerra, F. M. Bickelhaupt, L. Kovacs
In: Self-Assembled Guanosine Structures for Molecular Electronic Devices (COST Reference No: 1177); W. Fritzsche, L. Spindler, Eds.; RSC Publishing: Cambridge, 2013, pp. 179-193
(193) A Computational Study on the Reactivity Enhancement in the Free Radical Polymerization of Alkyl α-Hydroxymethacrylate (RHMA) and Acrylate Derivatives
O. Karahan, V. Aviyente, D. Avci, H. Zijlstra, F. M. Bickelhaupt
J. Polym. Sci. Part A: Polym. Chem. 2013, 51, 880-889
(192) Complexes of 4-Substituted Phenolates with HF and HCN: Energy Decomposition and Electronic Structure Analyses of Hydrogen Bonding
H. Szatylowicz, T. M. Krygowski, C. Fonseca Guerra, F. M. Bickelhaupt
–––– 2012 ––––
(191) Oxidation of a-Trifluoromethyl Alcohols Using a Recyclable Oxoammonium Salt
C. B. Kelly, M. A. Mercadante, T. A. Hamlin, M. H. Fletcher, N. E. Leadbeater
J. Org. Chem. 2012, 77, 8131–8141
(190) Semi-crystalline Polyesters Based On A Novel Renewable Building Block
J. Wu, P. Eduard, S. Thiyagarajan, L. Jasinska-Walc, A. Rozanski, C. Fonseca Guerra, B. A. J. Noordover, J. van Haveren, D. S. van Es, C. E. Koning
Macromolecules 2012, 45, 5069-5080
(189) Solvent Effects on Hydrogen Bonds in Watson-Crick, Mismatched, and Modified DNA Base Pairs
J. Poater, M. Swart, C. Fonseca Guerra, F. M. Bickelhaupt
Comput. Theor. Chem. 2012, 998, 57-63
(188) Type-I Dyotropic Reactions: Understanding Trends in Barriers
I. Fernandez, F. M. Bickelhaupt, F. P. Cossio
Chem. Eur. J. 2012, 18, 12395-12403 (Cover)
(187) Neutral Pentacoordinate Halogeno- and Pseudohalogenosilicon(IV) Complexes with a Tridentate Dianionic O,N,O or N,N,O Ligand: Synthesis and Structural Characterization in the Solid State and in Solution
J. Weiß, B. Theis, S. Metz, C. Burschka, C. Fonseca Guerra, F. M. Bickelhaupt, R. Tacke
Eur. J. Inorg. Chem. 2012, 3216-3228
(186) On the Origin of the Steric Effect
B. Pinter, T. Fievez, F. M. Bickelhaupt, P. Geerlings, F. De Proft
Phys. Chem. Chem. Phys. 2012, 14, 9846-9854
(185) Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective
L. P. Wolters, F. M. Bickelhaupt
Spotlight in Angew. Chem. Int. Ed.
Spotlight in Chem. Eur. J.
(184) Chemical Shifts in Nucleic Acids studied with Density Functional Theory Calculations and Comparison with Experiment
J. M. Fonville, M. Swart, Z. Vokacova, V. Sychrovsky, J. E. Sponer, J. Sponer, C. W. Hilbers, F. M. Bickelhaupt, S. S. Wijmenga
Chem. Eur. J. 2012, 18, 12372-12387
(183) Theoretical Study of the Structure and Bonding in ThC2 and UC2
P. Pogany, A. Kovacs, Z. Varga, F. M. Bickelhaupt, R. J. M. Konings
J. Phys. Chem. A 2012, 116, 747-755
(182) Synthesis and Structural Characterisation of Neutral Pentacoordinate Silicon(iv) Complexes with a Tridentate Dianionic N,N,S Chelate Ligand
C. Kobelt, C. Burschka, R. Bertermann, C. Fonseca Guerra, F. M. Bickelhaupt, R. Tacke
Dalton Trans. 2012, 41, 2148-2162
(181) Alder-Ene Reaction: Aromaticity and Activation Strain Analysis
I. Fernandez, F. M. Bickelhaupt
J. Comput. Chem. 2012, 33, 509-516 (Cover)
(180) The Role of Plasticity in Computational Rationalization Studies on Regioselectivity in Testosterone Hydroxylation by Cytochrome P450 BM3 Mutants
S. B. A. de Beer, L. A. H. van Bergen, K. Keijzer, V. Rea, H. Venkataraman, C. Fonseca Guerra, F. M. Bickelhaupt, N. P. E. Vermeulen, J. N. M. Commandeur, D. P. Geerke
–––– 2011 ––––
(179) Isohexide Derivatives from Renewable Resources as Chiral Building Blocks
J. Wu, P. Eduard, J. van Haveren, D. S. van Es, C. E.Koning, M. Lutz, C. Fonseca Guerra
(178) Multiscale Modeling
L. Visscher, P. Bolhuis, F. M.Bickelhaupt
Phys. Chem. Chem. Phys. 2011, 13, 10399-10400
(177) All-Metal Aromatic Clusters M42– (M = B, Al, and Ga). Are π-Electrons Distortive or Not?
J. Poater, F. Feixas, F. M. Bickelhaupt, M. Solà
Phys. Chem. Chem. Phys. 2011, 13, 20673-20681
(176) Chimeric GNA/DNA Metal-Mediated Base Pairs
K. Seubert, C. Fonseca Guerra, F. M. Bickelhaupt, J. Müller
Chem. Commun. 2011, 47, 11041-11043
(175) Organomagnesium Clusters: Structure, Stability, and Bonding in Archetypal Models
J. O. C. Jimenez-Halla, F. M. Bickelhaupt, M. Solà
J. Organomet. Chem. 2011, 696, 4104-4111
(174) tert-Butyl Cation Affinities of Maingroup-Element Hydrides: Effect of Methyl-Substituents at Protophilic Center
J. M. Ruiz, C. Fonseca Guerra, F. M. Bickelhaupt
J. Phys. Chem. A 2011, 115, 8310-8315
(173) Remote Communication in DNA-Based Nanoswitch
C. Fonseca Guerra, Z. Szekeres, F. M. Bickelhaupt
Chem. Eur. J. 2011, 17, 8816-8818
(172) Alkali-Metal-Supported Bismuth Polyhedra - Principles and Theoretical Studies
K. Y. Monakhov, G. Linti, L. P. Wolters, F. M. Bickelhaupt
Inorg. Chem. 2011, 50, 5755-5762
(171) Telomere Structure and Stability: Covalency in Hydrogen Bonds, Not Resonance Assistance, Causes Cooperativity in Guanine Quartets
C. Fonseca Guerra, H. Zijlstra, G. Paragi, F. M. Bickelhaupt
Chem. Eur. J. 2011, 17, 12612-12622
(170) Silver(I)-Mediated Hoogsteen-Type Base Pairs
D. A. Megger, C. Fonseca Guerra, F. M. Bickelhaupt, J. Müller
J. Inorg. Biochem. 2011, 105, 1398-1404
(169) A Donor-Functionalized, Silyl-Substituted Pentadienyllithium: Structural Insight from Experiment and Theory
S. A. Solomon, F. M. Bickelhaupt, R. A. Layfield, M. Nilsson, J. Poater, M. Solà
Chem. Commun. 2011, 47, 6162-6164
(168) Aromaticity and Activation Strain Analysis of [3+2] Cycloaddition Reactions Between Group 14 Heteroallenes and Triple Bonds
I. Fernandez, F. P. Cossio, F. M. Bickelhaupt
J. Org. Chem. 2011, 76, 2310-2314
(167) Contiguous Metal-Mediated Base Pairs Comprising Two AgI Ions
D. A. Megger, C. Fonseca Guerra, J. Hoffmann, B. Brutschy, F. M. Bickelhaupt, J. Müller
Chem. Eur. J. 2011, 17, 6533-6544
(166) Neutral and Positively Charged New Purine Tetramer Structures: A Computational Study of Xanthine and Uric Acid Derivatives
G. Paragi, L. Kovács, Z. Kupihár, J. Szolomájer, B. Penke, C. Fonseca Guerra, F. M. Bickelhaupt
New J. Chem. 2011, 35, 119-126
(165) 3-Substituted Xanthines as Promising Candidates for Quadruplex Formation: Computational, Synthetic and Analytical Studies
J. Szolomájer, G. Paragi, G. Batta, C. Fonseca Guerra, F. M. Bickelhaupt, Z. Kele, P. Pádár, Z. Kupihár, L. Kovács
New J. Chem. 2011, 35, 476-482 (Hot Article)
Highlighted in NJC blog
(164) Inter- and Intramolecular Dispersion Interactions
M. Swart, M. Sola, F. M.Bickelhaupt
J. Comput. Chem. 2011, 32, 1117-1127
(163) Steric Effects on Alkyl Cation Affinities of Maingroup-Element Hydrides
J. M. Ruiz, R. J. Mulder, C. Fonseca Guerra, F. M. Bickelhaupt
J. Comput. Chem. 2011, 32, 681-688
(162) Radon Hydrides: Structure and Bonding
R. Juarez, C. Zavala-Oseguera, J. O. C. Jimenez-Halla, F. M. Bickelhaupt, G. Merino
Phys. Chem. Chem. Phys. 2011, 13, 2222-2227
(161) Regioselectivity in Electrophilic Aromatic Substitution: Insights from Interaction Energy Decomposition Potentials
T. Fievez, B. Pinter, P. Geerlings, F. M. Bickelhaupt, F. De Proft
Eur. J. Org. Chem. 2011, 2958-2968
(160) Selectivity in DNA Replication. Interplay of Steric Shape, Hydrogen Bonds, π-Stacking and Solvent Effects
J. Poater, M. Swart, C. Fonseca Guerra, F. M. Bickelhaupt
Chem. Commun. 2011, 47, 7326-7328
(159) Steric Nature of the Bite Angle. A Closer and a Broader Look
W.-J. van Zeist, F. M. Bickelhaupt
–––– 2010 ––––
(158) Methyl Cation Affinities of Neutral and Anionic Maingroup-Element Hydrides: Trends Across the Periodic Table and Correlation with Proton Affinities
R. J. Mulder, C. Fonseca Guerra, F. M. Bickelhaupt
J. Phys. Chem. A 2010, 114, 7604-7608
(157) Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Method, Algorithm and Numerical Accuracy
M. Swart, M. Sola, F. M.Bickelhaupt
J. Chem. Theory Comput. 2010, 6, 3145-3152
(156) Mass Spectrometry of Silver-Adducted Ferrocenyl Catalyst Complexes in Continuous-Flow Reaction Detection Systems. Part I: Fragmentation in MSn
C. T. Martha, W.-J. van Zeist, F. M.Bickelhaupt, H. Irth, W. M. A. Niessen
J. Mass Spectrom. 2010, 45, 1332-1343
(155) Survival of the Weakest: Catalyst Selection based on Intermediate Stability measured by Mass Spectrometry
J. Wassenaar, E. Jansen, W.-J. van Zeist, F. M. Bickelhaupt, M. A. Siegler, A. L. Spek, J. N. H. Reek
Highlighted in C&EN
(154) The Activation Strain Model of Chemical Reactivity
W.-J. van Zeist, F. M. Bickelhaupt
Org. Biomol. Chem. 2010, 8, 3118-3127
(153) C(CN)5–: Transition State or Intermediate?
F. M. Bickelhaupt, C. Fonseca Guerra, N. S. Zefirov
Mendeleev Commun. 2010, 20, 72-73
(152) Scope and Limitations of an Efficient Four Component Reaction for Dihydropyridin-2-ones
R. Scheffelaar, M. Paravidino, A, Znabet, R. F. Schmitz, F. J. J. de Kanter, M. Lutz, A. L. Spek, C. Fonseca Guerra, F. M. Bickelhaupt, M. B. Groen, E. Ruijter, R. V. A. Orru
J. Org. Chem. 2010, 75, 1723-1732
(151) Comment on "The Interplay between Steric and Electronic Effects in SN2 Reactions
W.-J. van Zeist, F. M. Bickelhaupt
Chem. Eur. J. 2010, 16, 5538-5541
(150) Differential Stabilization of Adenine Quartets (A4) by Anions and Cations
T. van der Wijst, B. Lippert, M. Swart, C. Fonseca Guerra, F. M. Bickelhaupt
J. Biol. Inorg. Chem. 2010, 15, 387-397
(149) Adenine versus Guanine Quartets in Aqueous Solution. Dispersion-Corrected DFT Study on the Differences in π-Stacking and Hydrogen-Bonding Behavior
C. Fonseca Guerra, T. van der Wijst, J. Poater, M. Swart, F. M. Bickelhaupt
Theor. Chem. Acc. 2010, 125, 245-252
(148) Halogen versus Halide Electronic Structure
W.-J. van Zeist, Y. Ren, F. M. Bickelhaupt
Sci. China Chem. 2010, 53, 210-215
(147) Twisted Phenanthrene and Other Molecular Victims of Steric Repulsion
J. Poater, M. Solà, F. M. Bickelhaupt
Int. J. Chem. Model. 2010, 2, 181-194
(146) Constraining Optimized Exchange
M. Swart, M. Solà, F. M. Bickelhaupt
In: Handbook of Computational Chemistry Research; C. T. Collett and C. D. Robson, Eds.; Nova Science: Hauppauge, NY, 2010, pp. 97-125
–––– 2009 ––––
(145) Suitability of III-V [XH4][YH4] materials for hydrogen storage? – A density functional study
F. Zuliani, A. W. Götz, C. Fonseca Guerra, E. J. Baerends
(144) Trends and anomalies in H–AHn and CH3–AHn bond strengths (AHn = CH3, NH2, OH, F)
W.-J. van Zeist, F. M. Bickelhaupt
Phys. Chem. Chem. Phys. 2009, 11, 10317-10322
(143) Double Group Transfer Reactions: Role of Activation Strain and Aromaticity for Reaction Barriers
I. Fernandez, F. M. Bickelhaupt, F. P. Cossio
Chem. Eur. J. 2009, 15, 13022-13032
(142) Homolytic versus Heterolytic Dissociation of Alkalimetal Halides. The Effect of Microsolvation
S. Osuna, M. Swart, E. J. Baerends, F. M. Bickelhaupt, M. Solà
ChemPhysChem 2009, 10, 2955-2965
(141) A New All-Round DFT functional based on Spin States and SN2 barriers
M. Swart, M. Solà, F. M. Bickelhaupt
J. Chem. Phys. 2009, 130, 094103/1-9
(140) Alkali Metal Complexes of Silyl-Substituted Ansa-(Tris)Allyl Ligands: Metal-, Co-Ligand and Substituent-Dependent Stereochemistry
S. A. Sulway, R. Girshfeld, S. A. Solomon, C. A. Muryn, J. Poater, M. Solà, F. M. Bickelhaupt, R. A. Layfield
Eur. J. Inorg. Chem. 2009, 4157-4167
(139) Hypervalent Carbon Atom. "Freezing" the SN2 Transition State
S. C. A. H. Pierrefixe, S. J. M. van Stralen, J. N. P. van Stralen, C. Fonseca Guerra, F. M. Bickelhaupt
Angew. Chem. 2009, 121, 6591-6593; Angew. Chem. Int. Ed. 2009, 48, 6469-6471
(138) Bonding of Xenon Hydrides
N. Pérez-Peralta, R. Juárez, E. Cerpa, F. M. Bickelhaupt, G. Merino
J. Phys. Chem. A 2009, 113, 9700
(137) Structural Interpretation of J-coupling Constants in Guanosine and Deoxy-Guanosine: Modeling the Effects of Sugar Pucker, Backbone Conformation and Base Pairing
Z. Vokacova, F. M. Bickelhaupt, J. Sponer, V. Sychrovsky
J. Phys. Chem. A 2009, 113, 8379-8386
(136) A Ditopic Ion-Pair Receptor Based on Stacked Nucleobase Quartets
T. van der Wijst, C. Fonseca Guerra, M. Swart, F. M. Bickelhaupt, B. Lippert
Angew. Chem. 2009, 121, 3335-3337; Angew. Chem. Int. Ed. 2009, 48, 3285-3287
(135) The Steric Nature of the Bite Angle
W.-J. van Zeist, R. Visser, F. M. Bickelhaupt
Chem. Eur. J. 2009, 15, 6112-6115
(134) Switching between OPTX and PBE exchange functionals
M. Swart, M. Solà, F. M. Bickelhaupt
J. Comput. Meth. Sci. Eng. 2009, 9, 69-77
(133) A Helicoid Ferrocene
Z. Gomez-Sandoval, E. Pena, C. Fonseca Guerra, F. M. Bickelhaupt, M. A. Mendez-Rojas, G. Merino
Inorg. Chem. 2009, 48, 2714-2716
(132) Dihydrogen Bonding: Donor–Acceptor Bonding (AH•••HX) versus H2 Molecule (A-H2-X)
D. Hugas, S. Simon, M. Duran, C. Fonseca Guerra, F. M. Bickelhaupt
Chem. Eur. J. 2009, 15, 5814-5822
(131) Bond Activation by Group-11 Transition-Metal Cations
G. Th. de Jong, F. M. Bickelhaupt
Can. J. Chem. 2009, 87, 806-817
(130) π-Electronic Communication through Mono- and Multinuclear Gold(I) Complexe
M. Palusiak, C. Fonseca Guerra, F. M. Bickelhaupt
Int. J. Quantum Chem. 2009, 109, 2507-2519
(129) Stepwise Walden Inversion in Nucleophilic Substitution at Phosphorus
M. A. van Bochove, M. Swart, F. M. Bickelhaupt
Phys. Chem. Chem. Phys. 2009, 11, 259-267
(128) Rare Tautomers of 1-Methyluracil and 1-Methylthymine: Tuning Relative Stabilities through Coordination to PtII Complexes
T. van der Wijst, C. Fonseca Guerra, M. Swart, F. M. Bickelhaupt, B. Lippert
Chem. Eur. J. 2009, 15, 209-218
(127) Bonding Capabilities of Imidazole-2-ylidene Ligands in Group-10 Transition-Metal Chemistry
U. Radius, F. M. Bickelhaupt
Coord. Chem. Rev. 2009, 253, 678-686
(126) Role of the Variable Inner Residues of the CXYC Motif on the Function of Thioredoxin Family Oxidoreductases
A. T. P. Carvalho, P. A. Fernandes, M. Swart, J. N. P. van Stralen, F. M. Bickelhaupt, M. J. Ramos
–––– 2008 ––––
(125) Tricarbonylchromium Complexes of [5]- and [6]Metacyclophane: An Experimental and Theoretical Study
M. J. van Eis, S. van Loon, M. Lutz, A. L. Spek, W. H. de Wolf, F. Bickelhaupt, W.-J. van Zeist, F. M. Bickelhaupt
Tetrahedron 2008, 64, 11641-11646
(124) Nucleophilicity and Leaving-Group Ability in Frontside and Backside SN2 Reactions
A. P. Bento, F. M. Bickelhaupt
J. Org. Chem. 2008, 73, 7290-7299
(123) Linkage Isomerism of Nitriles in Rhodium Half-Sandwich Metallacycles
L. Orian, W.-J. van Zeist, F. M. Bickelhaupt
Organometallics 2008, 27, 4028-4030
(122) Intercalation of Daunomycin into Stacked DNA Base Pairs. DFT Study of an Anticancer Drug
G. Barone, C. Fonseca Guerra, N. Gambino, A. Silvestri, A. Lauria, A. M. Almerico, F. M. Bickelhaupt
J. Biomol. Struct. Dyn. 2008, 26, 115-130
(121) Hydrogen Bonding of 3- and 5-Methyl-6-aminouracils with Natural DNA Bases
G. Paragi, E. Szájli, F. Bogár, L. Kovács, C. Fonseca Guerra, F. M. Bickelhaupt
New J. Chem. 2008, 32, 1981-1987
(120) Bonding of Imidazole-2-ylidene Ligands in Nickel Complexes
U. Radius, F. M. Bickelhaupt
Organometallics 2008, 27, 3410-3414
(119) Frontside versus Backside SN2 Substitution at Group-14 Atoms. Origin of Reaction Barriers and Reasons for their Absence
A. P. Bento, F. M. Bickelhaupt
Chem. Asian J. 2008, 3, 1783-1792
Spotlight in Angew. Chem. Int. Ed.
(118) Aromaticity in Heterocyclic and Inorganic Benzene Analogues
S. C. A. H. Pierrefixe, F. M. Bickelhaupt
Aust. J. Chem. 2008, 61, 209-215
(117) Aromaticity and Antiaromaticity in 4-, 6-, 8- and 10-Membered Conjugated Hydrocarbon Rings
S. C. A. H. Pierrefixe, F. M. Bickelhaupt
J. Phys. Chem. A 2008, 112, 12816-12822
(116) Hypervalent versus Nonhypervalent Carbon in Noble-Gas Complexes
S. C. A. H. Pierrefixe, J. Poater, C. Im, F. M. Bickelhaupt
Chem. Eur. J. 2008, 14, 6901-6911
(115) E2 and SN2 Reactions of X– + CH3CH2X (X = F, Cl). An Ab Initio and DFT Benchmark Study
A. P. Bento, M. Solà, F. M. Bickelhaupt
J. Chem. Theory Comput. 2008, 4, 929-940 (Erratum: J. Chem. Theory Comput. 2010, 6, 1445)
(114) Mechanism of Thioredoxin-Catalyzed Disulfide Reduction. Activation of the Buried Thiol and Role of the Variable Active-Site Residues
A. T. P. Carvalho, M. Swart, J. N. P. van Stralen, P. A. Fernandes, M. J. Ramos, F. M. Bickelhaupt
J. Phys. Chem. B 2008, 112, 2511-2523
(113) The Role of s–p Orbital Mixing in the Bonding of Second-Period Diatomic Molecules
F. M. Bickelhaupt, J. K. Nagle, W. L. Klemm
J. Phys. Chem. A 2008, 112, 2437-2446
(112) Nucleophilic Substitution at C, Si and P: How Solvation Affects the Shape of Reaction Profiles
M. A. van Bochove, F. M. Bickelhaupt
Eur. J. Org. Chem. 2008, 649-654 (Cover)
(111) Watson-Crick Base Pairs with Thiocarbonyl Groups: How Sulfur Changes the Hydrogen Bonds in DNA
C. Fonseca Guerra, E. J. Baerends, F. M. Bickelhaupt
Cent. Eur. J. Chem. 2008, 6, 15-21
(110) Reaction Coordinates and the Transition-Vector Approximation to the IRC
W.-J. van Zeist, A. H. Koers, L. P. Wolters, F. M. Bickelhaupt
J. Chem. Theory Comput. 2008, 4, 920-928
(109) Hypervalent Silicon versus Carbon: Ball-in-a-Box Model
S. C. A. H. Pierrefixe, C. Fonseca Guerra, F. M. Bickelhaupt
Chem. Eur. J. 2008, 14, 819-828 (Cover)
(108) Biphenyls, Bond Paths and Repulsions: Do the Ortho and Ortho' Substituents in Biphenyls Repel or Attract (Bind to) Each Other?
J. Poater, J. J. Dannenberg, M. Solà, F. M. Bickelhaupt
Int. J. Chem. Model. 2008, 1, 63-78
(107) QUILD: QUantum-regions Interconnected by Local Descriptions
M. Swart, F. M. Bickelhaupt
J. Comput. Chem. 2008, 29, 724-734
(106) PyFrag – Streamlining Your Reaction Path Analysis
W.-J. van Zeist, C. Fonseca Guerra, F. M. Bickelhaupt
J. Comput. Chem. 2008, 29, 312-315
(105) DNA Replication. Polymerase-Induced Steric Fit in Concert with Watson-Crick Hydrogen Bonding
C. Fonseca Guerra, F. M. Bickelhaupt
In: Computational Proteomics; M. J. Ramos, Ed.; Transworld Research Network: Kerala, India, 2008, pp. 25-38
–––– 2007 ––––
(104) Hypervalence and the Delocalizing versus Localizing Propensities of H3–, Li3–, CH5– and SiH5
S. C. A. H. Pierrefixe, F. M. Bickelhaupt
Struct. Chem. 2007, 18, 813-819
(103) Nucleophilic Substitution at Phosphorus Centers (SN2@P)
M. A. van Bochove, M. Swart, F. M. Bickelhaupt
ChemPhysChem 2007, 8, 2452-2463
Spotlight in Angew. Chem. Int. Ed.
(102) π-π Stacking Tackled with Density Functional Theory
M. Swart, T. van der Wijst, C. Fonseca Guerra, F. M. Bickelhaupt
J. Mol. Model. 2007, 13, 1245-1257
(101) Proton Affinities in Water of Maingroup-Element Hydrides. Effects of Hydration and Methyl Substitution
M. Swart, E. Rösler, F. M. Bickelhaupt
Eur. J. Inorg. Chem. 2007, 3646-3654
(100) Table Salt and other Alkalimetal Chloride Oligomers: Structure, Stability and Bonding
F. M. Bickelhaupt, M. Solà, C. Fonseca Guerra
Inorg. Chem. 2007, 46, 5411-5418
(99) Didehydrophenanthrenes: Structure, Singlet–Triplet Splitting, and Aromaticity J. Poater, F. M. Bickelhaupt, M. Solà
J. Phys. Chem. A 2007, 111, 5063-5070
(98) Cyclotrimerization Reactions Catalyzed by Rh(I) Half-Sandwich Complexes: a Mechanistic Density Functional Study
L. Orian, J. N. P. van Stralen, F. M. Bickelhaupt
Organometallics 2007, 26, 3816
(97) Transition-State Energy and Position along the Reaction Coordinate in an Extended Activation Strain Model
G. Th. de Jong, F. M. Bickelhaupt
ChemPhysChem 2007, 8, 1170-1181
(96) Nucleophilic Substitution at Silicon (SN2@Si) via a Central Reaction Barrier
A. P. Bento, F. M. Bickelhaupt
J. Org. Chem. 2007, 72, 2201-2207
(95) Aromaticity. Molecular Orbital Picture of an Intuitive Concept
S. C. A. H. Pierrefixe, F. M. Bickelhaupt
Chem. Eur. J. 2007, 13, 6321-6328 (Cover)
(94) Catalytic Carbon–Halogen Bond Activation. Trends in Reactivity, Selectivity and Solvat ion
G. Th. de Jong, F. M. Bickelhaupt
J. Chem. Theory Comput. 2007, 3, 514-529
(93) Conformational Behavior of Basic Monomeric Building Units of Glycosaminoglycans. Isolated Systems and Solvent Effects
M. Remko, M. Swart, F. M. Bickelhaupt
J. Phys. Chem. B 2007, 111, 2313-2321
(92) Polycyclic Benzenoids. Why Kinked is More Stable than Straight
J. Poater, R. Visser, M. Solà, F. M. Bickelhaupt
J. Org. Chem. 2007, 72, 1134-1142
(91) Covalent versus Ionic Bonding in Alkalimetal Fluoride Oligomers
F. M. Bickelhaupt, M. Solà, C. Fonseca Guerra
J. Comput. Chem. 2007, 28, 238-250
(90) Highly Polar Bonds and the Meaning of Covalency and Ionicity - Structure and Bonding of Alkalimetal Hydride Oligomers
F. M. Bickelhaupt, M. Solà, C. Fonseca Guerra
Faraday Discuss. 2007, 135, 451-468
(89) Energy Landscapes of Nucleophilic Substitution (SN2) Reactions: A Comparison of Density Functional Theory and Coupled Cluster Methods
M. Swart, M. Solà, F. M. Bickelhaupt
–––– 2006 ––––
(88) Outer Valence Orbital Response to Proton Transfer in Prototropic Tautomeric Processes of Adenine
S. Saha, F. Wang, C. Fonseca Guerra, F. M. Bickelhaupt
J. Comput. Meth. Sci. Eng. 2006, 6, 251-267
(87) Orbital Overlap and Chemical Bonding
A. Krapp, F. M. Bickelhaupt, G. Frenking
Chem. Eur. J. 2006, 12, 9196-9216
(86) Performance of Various Density Functionals for the Hydrogen Bonds in DNA Base Pairs
T. van der Wijst, C. Fonseca Guerra, M. Swart, F. M. Bickelhaupt
Chem. Phys. Lett. 2006, 426, 415-421
(85) Nanoswitches Based on DNA Base Pairs. Why Adenine–Thymine is Less Suitable than Guanine–Cytosine
C. Fonseca Guerra, T. van der Wijst, F. M. Bickelhaupt
ChemPhysChem 2006, 7, 1971-1979
(84) Oxidative Addition versus Dehydrogenation of Methane, Silane and Heavier AH4 Congeners Reacting with Palladium
J. N. P. van Stralen, F. M. Bickelhaupt
Organometallics 2006, 25, 4260-4268
(83) Nucleophilic Substitution at Phosphorus (SN2@P): Disappearance and Reappearance of Reaction Barriers
M. A. van Bochove, M. Swart, F. M. Bickelhaupt
J. Am. Chem. Soc. 2006, 128, 10738-10744
(82) Oxidative Addition of Hydrogen Halides and Dihalogens to Pd. Trends in Reactivity and Relativistic Effects
G. Th. de Jong, A. Kovács, F. M. Bickelhaupt
J. Phys. Chem. A 2006, 110, 7943-7951
(81) The Bonding in Methylalkalimetal Oligomers (CH3M)n (M = Li - K; n = 1, 4). Agreement and divergences between AIM and ELF Analyses
E. Matito, J. Poater, F. M. Bickelhaupt, M. Solà
J. Phys. Chem. B 2006, 110, 7189-7198
(80) Proton Affinities of Main-Group Element Hydrides and Noble Gases: Trends Across the Periodic Table, Structural Effects and DFT Validation
M. Swart, E. Rösler, F. M. Bickelhaupt
J. Comput. Chem. 2006, 27, 1486-1493
(79) Oxidative Addition to Main Group versus Transition Metals. Insights from the Activation Strain Model
G. Th. de Jong, R. Visser, F. M. Bickelhaupt
J. Organomet. Chem. 2006, 691, 4341-4349
(78) Adenine Tautomers: Relative Stabilities, Ionization Energies, and Mismatch with Cytosine
C. Fonseca Guerra, F. M. Bickelhaupt, S. Saha, F. Wang
J. Phys. Chem. A 2006, 110, 4012-4020
(77) Covalence in Highly Polar Bonds. Structure and Bonding of Methyl Alkalimetal Oligomers (CH3M)n (M = Li - Rb; n = 1, 4)
F. M. Bickelhaupt, M. Solà, C. Fonseca Guerra
J. Chem. Theory Comput. 2006, 2, 965-980
(76) Oxidative Addition of the Chloromethane C–Cl Bond to Pd. An Ab Initio Benchmark and DFT Validation Study
G. Th. de Jong, F. M. Bickelhaupt
J. Chem. Theory Comput. 2006, 2, 322-335
(75) Proton Affinities of Anionic Bases: Trends Across the Periodic Table, Structural Effects and DFT Validation
M. Swart, F. M. Bickelhaupt
J. Chem. Theory Comput. 2006, 2, 281-287
(74) Supramolecular Switches Based on the GC Watson-Crick Pair. Effect of Neutral and Ionic Substituents
C. Fonseca Guerra, T. van der Wijst, F. M. Bickelhaupt
Chem. Eur. J. 2006, 12, 3032-3042
(73) A Model of the Chemical Bond Must be Rooted in Quantum Mechanics, Provide Insight, and Possess Predictive Power
J. Poater, M. Solà, F. M. Bickelhaupt
Chem. Eur. J. 2006, 12, 2902-2905
(72) Hydrogen–Hydrogen Bonding in Planar Biphenyl, Predicted by Atoms-In-Molecules Theory, Does Not Exist
J. Poater, M. Solà, F. M. Bickelhaupt
Chem. Eur. J. 2006, 12, 2889-2895
(71) Optimization of Strong and Weak Coordinates
M. Swart, F. M. Bickelhaupt
Int. J. Quantum Chem. 2006, 106, 2536-2544
(70) Substituent Effects on Hydrogen Bonds in DNA - A Kohn-Sham DFT Approach
C. Fonseca Guerra, F. M. Bickelhaupt
In: Computational studies of RNA and DNA; J. Sponer, F. Lankas, Eds.; Springer: Berlin, 2006, 2, 463-484
(69) Theoretical Study of Structure, pKa, Lipophilicity, Solubility, Absorption and Polar Surface Area of some Centrally Acting Antihypertensives
M. Remko, M. Swart, F. M. Bickelhaupt
Bioorg. Med. Chem. 2006, 14, 1715-1728
(68) Structure and Bonding of Methyl Alkali Metal Molecules
F. M. Bickelhaupt, M. Solà, C. Fonseca Guerra
J. Mol. Model. 2006, 11, 563-568
(67) Orbital Interactions and Charge Redistribution in Weak Hydrogen Bonds: the Watson-Crick GC mimic involving C–H Proton Donor and F Proton Acceptor Groups
C. Fonseca Guerra, E. J. Baerends, F. M. Bickelhaupt
Int. J. Quantum Chem. 2006, 106, 2428-2443
(66) Watson-Crick Hydrogen Bonds: Nature and Role in DNA Replication
C. Fonseca Guerra, F. M. Bickelhaupt
(65) α-Stabilization of Carbanions: Fluorine Stabilizes more Effectively than the Heavier Halogens
F. M. Bickelhaupt, H. L. Hermann, G. Boche
Angew. Chem. 2006, 118, 838-841; Angew. Chem. Int. Ed. 2006, 45, 823-826
–––– 2005 ––––
(64) Oxidative Addition of the Fluoromethane C–F Bond to Pd. An Ab Initio Benchmark and DFT Validation Study
G. Th. de Jong, F. M. Bickelhaupt
J. Phys. Chem. A 2005, 109, 9685-9699
(63) High-Resolution Infrared Spectroscopy of the Charge-Transfer Complex [Ar-N2]+•: A Combined Experimental/Theoretical Study
H. Verbraak, J. N. P. van Stralen, J. Bouwman, J. de Klerk, D. Verdes, H. Linnartz, F. M. Bickelhaupt
J. Chem. Phys. 2005, 123, 144305
(62) Absolute Rates of Hole Transfer in DNA
K. Senthilkumar, F. C. Grozema, C. Fonseca Guerra, F. M. Bickelhaupt, F. D. Lewis, Y. A. Berlin, M. A. Ratner, L. D. A. Siebbeles
J. Am. Chem. Soc. 2005, 127, 14894-14903
(61) Ab Initio and DFT Benchmark Study for Nucleophilic Substitution at Carbon (SN2@C) and Silicon (SN2@Si
A. P. Bento, M. Solà, F. M. Bickelhaupt
J. Comput. Chem. 2005, 26, 1497-1504 (Cover)
(60) Multicomponent Synthesis of 2-Imidazolines
R. S. Bon, B. van Vliet, N. E. Sprenkels, R. F. Schmitz, F. J. J. de Kanter, C. V. Stevens, M. Swart, F. M. Bickelhaupt, M. B. Groen, R. V. A. Orru
J. Org. Chem. 2005, 70, 3542-3553
(59) Oxidative Addition of the Ethane C–C Bond to Pd. An Ab Initio Benchmark and DFT Validation Study
G. Th. de Jong, D. P. Geerke, A. Diefenbach, M. Solà, F. M. Bickelhaupt
J. Comput. Chem. 2005, 26, 1006-1020
(58) Activation of C–H, C–C and C–I Bonds by Pd and cis-Pd(CO)2I2. Catalyst–Substrate Adaptation
A. Diefenbach, F. M. Bickelhaupt
J. Organomet. Chem. 2005, 690, 2191-2199
(57) DFT Benchmark Study for the Oxidative Addition of CH4 to Pd. Performance of various functionals
G. Th. de Jong, D. P. Geerke, A. Diefenbach, F. M. Bickelhaupt
Chem. Phys. 2005, 313, 261-270
(56) Activation of H–H, C–H, C–C and C–Cl Bonds by Pd and PdCl–. Understanding Anion Assistance in C–X Bond Activation
A. Diefenbach, G. Th. de Jong, F. M. Bickelhaupt
J. Chem. Theory Comput. 2005, 1, 286-298
(55) Fragment-Oriented Design of Catalysts based on the Activation Strain Model
A. Diefenbach, G. Th. de Jong, F. M. Bickelhaupt
Molec. Phys. 2005, 103, 995-998
(54) Theoretical Study of Substituent Effects on Hydrogen Bonding in Watson-Crick Base Pairs
C. Fonseca Guerra, T. van der Wijst, F. M. Bickelhaupt
–––– 2004 ––––
(53) Hydrogen Bonds of RNA are Stronger than Those of DNA, But NMR Monitors Only Presence of Methyl Substituent in Uracil/Thymine
M. Swart, C. Fonseca Guerra, F. M. Bickelhaupt
J. Am. Chem. Soc. 2004, 126, 16718-16719
(52) Ab Initio Benchmark Study for Oxidative Addition of CH4 to Pd. Importance of Basis-Set Flexibility and Polarization
G. Th. de Jong, M. Solà, L. Visscher, F. M. Bickelhaupt
J. Chem. Phys. 2004, 121, 9982-9992
(51) Activation of H–H, C–H, C–C and C–Cl Bonds by Pd(0). Insight from the Activation Strain Model
A. Diefenbach, F. M. Bickelhaupt
J. Phys. Chem. A 2004, 108, 8460-8466
(50) Hydrogen Bonding in Mimics of Watson-Crick Base Pairs involving C–H Proton-Donor and F Proton-Acceptor Groups. A Theoretical Study
C. Fonseca Guerra, F. M. Bickelhaupt, E. J. Baerends
(49) Voronoi Deformation Density (VDD) charges. Assessment of the Mulliken, Bader, Hirshfeld, Weinhold and VDD methods for Charge Analysis
C. Fonseca Guerra, J.-W. Handgraaf, E. J. Baerends, F. M. Bickelhaupt
–––– 2003 ––––
(48) Mapping the Sites for Selective Oxidation of Guanines in DNA
K. Senthilkumar, F. C. Grozema, C. Fonseca Guerra, F. M. Bickelhaupt, L. D. A. Siebbeles
J. Am. Chem. Soc. 2003, 125, 13658-13659
(47) Charge transport in columnar stacked triphenylenes: effects of conformational fluctuations on charge transfer integrals and site-energies
K. Senthilkumar, F. C. Grozema, F. M. Bickelhaupt, L. D. A. Siebbeles
J. Chem. Phys. 2003, 119, 9809-9817
(46) Orbital Interactions and Charge Redistribution in Weak Hydrogen Bonds: the Watson-Crick AT Mimic Adenine–2,4-Difluorotoluene
C. Fonseca Guerra, F. M. Bickelhaupt
J. Chem. Phys. 2003, 119, 4262-4273
(45) The Case for Steric Repulsion Causing the Staggered Conformation of Ethane
F. M. Bickelhaupt, E. J. Baerends
Angew. Chem. 2003, 115, 4315-4320; Angew. Chem. Int. Ed. 2003, 42, 4183-4188
–––– 2002 ––––
(44) Orbital Interactions in Hydrogen Bonds Important for Cohesion in Molecular Crystals and Mismatched Pairs of DNA Bases
C. Fonseca Guerra, F. M. Bickelhaupt, E. J. Baerends
Cryst. Growth Des. 2002, 2, 239-245
(43) A Least Squares Multicenter Approach to Continuum wave Functions
V. P. Osinga, B. C. Oostenbrink, E. van Lenthe, C. Fonseca Guerra, E. J. Baerends
(42) Orbital Interactions in Strong and Weak Hydrogen Bonds Essential for DNA Replication
C. Fonseca Guerra, F. M. Bickelhaupt
Angew. Chem. Int. Ed. 2002, 41, 2092-2095
(41) The Short N-F Bond in N2F+ and How Pauli Repulsion Influences Bond Lengths. Theoretical Study of N2X+, NF3X+ and NH3X+ (X = F, H)
F. M. Bickelhaupt, R. L. DeKock, E. J. Baerends
J. Am. Chem. Soc. 2002, 124, 1500-1505
(40) Tackling DNA with Density Functional Theory: Development and Application of Parallel and Order-N DFT Methods
C. Fonseca Guerra, F. M. Bickelhaupt, J. G. Snijders, E. J. Baerends
–––– 2001 ––––
(39) Base-Induced 1,4-Elimination: Insights from Theory and Mass Spectrometry
F. M. Bickelhaupt
Mass Spectrom. Rev. 2001, 20, 347-361
(38) Oxidative Addition of Pd to C-H, C-C and C-Cl Bonds. Importance of Relativistic Effects in DFT Calculations
A. Diefenbach, F. M. Bickelhaupt
J. Chem. Phys. 2001, 115, 4030-4040
(37) Chemistry with ADF
G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S. J. A. van Gisbergen, J. G. Snijders, T. Ziegler
–––– 2000 ––––
(36) (Ph4P)S6 - eine Verbindung mit dem cyclischen Radikalanion S
B. Neumüller, F. Schmock, R. Krimse, A. Voigt, A. Diefenbach, F. M. Bickelhaupt, K. Dehnicke
Angew. Chem. 2000, 112, 4753-4755; Angew. Chem. Int. Ed. 2000, 39, 4580-4582
(35) Structure and Bonding of Transition Metal-Boryl Compounds. Theoretical Study of [(PH3)2(CO)ClOs-BR2] and [(PH3)2(CO)2ClOs-BR2] (BR2 = BH2, BF2, B(OH)2, B(OCH=CHO), BCat)
K. T. Giju, F. M. Bickelhaupt, G. Frenking
Inorg. Chem. 2000, 39, 4776-4785
(34) Towards excitation energies and (hyper)polarizability calculations of large molecules. Application of parallelization and linear scaling techniques to time-dependent density functional response theory
S. J. A. van Gisbergen, C. Fonseca Guerra, E. J. Baerends
J. Comput. Chem. 2000, 21, 1511-1523
(33) The Nature of the Transition Metal-Carbonyl Bond and the Question about the Valence Orbitals of Transition Metals. A Bond Energy Decomposition Analysis of TM(CO)6q (TMq = Hf2-, Ta1-, W0, Re1+, Os2+, Ir3+)
A. Diefenbach, F. M. Bickelhaupt, G. Frenking
J. Am. Chem. Soc. 2000, 122, 6449-6458
(32) Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry
F. M. Bickelhaupt, E. J. Baerends
In: Reviews in Computational Chemistry; K. B. Lipkowitz and D. B. Boyd, Eds.; Wiley-VCH: New York, 2000, Vol. 15, pp. 1-86
(31) Hydrogen Bonding in DNA Base Pairs: Reconciliation of Theory and Experiment
C. Fonseca Guerra, F. M. Bickelhaupt, J. G. Snijders, E. J. Baerends
–––– 1999 ––––
(30) The Nature of the Hydrogen Bond in DNA Base Pairs: the Role of Charge Transfer and Resonance Assistance
C. Fonseca Guerra, F. M. Bickelhaupt, J. G. Snijders, E. J. Baerends
Chem. Eur. J. 1999, 5, 3581-3594
(29) Charge Transfer and Environment Effects Responsible for Characteristics of DNA Base Pairing
C. Fonseca Guerra, F. M. Bickelhaupt
Angew. Chem. 1999, 111, 3120-3122; Angew. Chem. Int. Ed. 1999, 38, 2942-2945
(28) Koordinationseigenschaften der isolobalen Phosphaniminato- und Cyclopentadienyl-Liganden in TiCl3(NPH3), TiCl3Cp, ReO3(NPH3) und ReO3Cp
A. Diefenbach, F. M. Bickelhaupt
Z. Anorg. Allg. Chem. 1999, 625, 892-900
(27) Understanding Reactivity with Kohn-Sham MO Theory. The E2-SN2 Mechanistic Spectrum and other Concepts
F. M. Bickelhaupt
J. Comput. Chem. 1999, 20, 114-128
(26) 1,4-Diphosphabutadiyne: A Realistic Target for Synthesis? A Theoretical Study on C2P2, C2N2, Cr(CO)5PCCP, and (CO)5Cr(PCCP)Cr(CO)5
F. M. Bickelhaupt, F. Bickelhaupt
–––– 1998 ––––
(25) Towards an Order-N DFT Method
C. Fonseca Guerra, J. G. Snijders, G. te Velde, E. J. Barends
Theor. Chem. Acc. 1998, 99, 391-403
(24) Sulfur-Sulfur Three-Electron Bond Dissociation Enthalpies of Dialkylsulfide Dimer Radical Cations
S. P. de Visser, F. M. Bickelhaupt, L. J. de Koning, N. M. M. Nibbering
Int. J. Mass Spectrom. Ion Processes 1998, 179/180, 43-54
(23) Nature of the Three-Electron Bond in H2S∴SH2
F. M. Bickelhaupt, A. Diefenbach, S. P. de Visser, L. J. de Koning, N. M. M. Nibbering
J. Phys. Chem. A 1998, 102, 9549-9553
(22) Kristallstruktur und Bindungsverhältnisse von [W(O-t-Bu)4(THF)]
F. M. Bickelhaupt, B. Neumüller, M. Plate, K. Dehnicke
Z. Anorg. Allg. Chem. 1998, 624, 1455-1459
(21) Alternatives to the CO Ligand: Coordination of Isolobal Analogues BF, BNH2, BN(CH3)2 and BO? in Mono- and Binuclear First-Row Transition Metal Complexes
A. W. Ehlers, E. J. Baerends, F. M. Bickelhaupt, U. Radius
Chem. Eur. J. 1998, 4, 210-221
(20) Is CO a Special Ligand in Organometallic Chemistry? Theoretical Investigation of AB, Fe(CO)4(AB) and Fe(AB)5 (AB = N2, CO, BF, SiO)
U. Radius, F. M. Bickelhaupt, A. W. Ehlers, N. Goldberg, R. Hoffmann
Inorg. Chem. 1998, 37, 1080-1090
(19) Might BF and BNR2 be alternatives to CO? A theoretical quest for new ligands in organometallic chemistry
F. M. Bickelhaupt, U. Radius, A. W. Ehlers, R. Hoffmann, E. J. Baerends
–––– 1997 ––––
(18) Extension of a precictive substrate model for human cytochrome P4502D6
M. J. de Groot, G.J. Bijloo, F. A. A. Van Acker, C. Fonseca Guerra, J. G. Snijders, N. P. Vermeulen
(17) "Forbidden" Four-Center Reactions: Molecular Orbital Considerations for N2 + N2 and N2 + N2
F. M. Bickelhaupt, R. Hoffmann, R. D. Levine
–––– 1996 ––––
(16) The Carbon-Lithium Electron Pair Bond in (CH3Li)n (n = 1, 2, 4)
F. M. Bickelhaupt, N. J. R. van Eikema Hommes, C. Fonseca Guerra, E. J. Baerends
Organometallics 1996, 15, 2923-2931
(15) The Effect of Microsolvation on E2 and SN2 Reactions. Theoretical Study of the Model System F– C2H5F + nHF
F. M. Bickelhaupt, E. J. Baerends, N. M. M. Nibbering
Chem. Eur. J. 1996, 2, 196-207
(14) CH3• is Planar Due to H-H Steric Repulsion. Theoretical Study of MH3• and MH3Cl (M = C, Si, Ge, Sn)
F. M. Bickelhaupt, T. Ziegler, P. v. R. Schleyer
–––– 1995 ––––
(13) Parallelisation of the Amsterdam Density Functional Program
C. Fonseca Guerra, O. Visser, J. G. Snijders, G. te Velde, E. J. Baerends
Methods and Techniques for Computational Chemistry 1995, E. Clementi and C. Corongiu, Eds, p. 303-395
(12) Gas-Phase Base-Induced 1,4-Eliminations: Occurrence of Single-, Double- and Triple-Well E1cb Mechanisms
F. M. Bickelhaupt, G. J. H. Buisman, L. J. de Koning, N. M. M. Nibbering, E. J. Baerends
J. Am. Chem. Soc. 1995, 117, 9889-9899
(11) Structure and Stability of the Li2CN Molecule. An Experimental and ab Initio Study
H. Kudo, M. Hashimoto, K. Yokoyama, C. H. Wu, A. E. Dorigo, F. M. Bickelhaupt, P. v. R. Schleyer
J. Phys. Chem. 1995, 99, 6477-6482
(10) Oxidative Insertion as Frontside SN2 Substitution: Theoretical Investigation of the Model Reaction System Pd + CH3Cl
F. M. Bickelhaupt, T. Ziegler, P. v. R. Schleyer
Organometallics 1995, 14, 2288-2296
(9) Theoretical Investigation on the Relative Stability of XSSX and X2SS Isomers (X = F, Cl, CH3)
F. M. Bickelhaupt, M. Solà, P. v. R. Schleyer
–––– 1993 ––––
(8) Theoretical Investigation on Base-Induced 1,2-Eliminations in the Model System F– + CH3CH2F. The Role of the Base as Catalyst
F.M. Bickelhaupt, E. J. Baerends, N. M. M. Nibbering, T. Ziegler
J. Am. Chem. Soc. 1993, 115, 9160-9173
(7) Base-Induced Imine-Forming 1,2-Elimination Reactions in the Gas Phase
F. M. Bickelhaupt, L. J. de Koning, N. M. M. Nibbering
J. Org. Chem. 1993, 58, 2436-2441
(6) Anionic Ether Cleavage Reactions of THF in the Gas Phase
F. M. Bickelhaupt, L. J. de Koning, N. M. M. Nibbering
–––– 1992 ––––
(5) Central Bond in the Three CN• Dimers NC–CN, CN–CN and CN–NC: Electron Pair Bonding and Pauli Repulsion Effects
F. M. Bickelhaupt, N. M. M. Nibbering, E. M. van Wezenbeek, E. J. Baerends
J. Phys. Chem. 1992, 96, 4864-4873
(4) Multistep Processes in Gas-Phase Reactions of Halomethyl Anions XCH2– (X = Cl, Br) with CH3X and NH3
F. M. Bickelhaupt, L. J. de Koning, N. M. M. Nibbering, E. J. Baerends
–––– 1991 ––––
(3) Isolated Excited Electronic States in the Unimolecular Gas-Phase Ion Dissociation Processes of the Radical Cations of Isocyanogen and Cyanogen
F. M. Bickelhaupt, R. H. Fokkens, L. J. de Koning, N. M. M. Nibbering, E. J. Baerends, S. J. Goede, F. Bickelhaupt
–––– 1990 ––––
(2) Unusual Reactivity of Small Cyclophanes: Nucleophilic Attack on 11-Chloro- and 8,11-Dichloro[5]metacyclophane
P. A. Kraakman, J.-M. Valk, H. A. G. Niederländer, D. B. E. Brouwer, F. M. Bickelhaupt, W. H. de Wolf, F. Bickelhaupt, C. H. Stam
J. Am. Chem. Soc. 1990, 112, 6638-6646
(1) Model Systems for Initial Stages of Oxidative-Addition Reactions. Theoretical Investigation of η1 and η2 Coordination of F2 and H2 to PtCl42– and Cr(CO)5
F. M. Bickelhaupt, E. J. Baerends, W. Ravenek