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Noncovalent Interactions

Weak chemical interactions such are hydrogen and halogen bonds are of utmost importance in biochemistry and supramolecular chemistry. They have a very interesting nature, which involves beside electrostatic interactions also repulsive and attractive orbital interactions. Students will investigate the nature of these interactions by decomposition of the interaction energy, by setting-up molecular orbital diagrams and by evaluating the electronic density rearrangements. Phenomena such as cooperativity and resonance-assisted can be understood. Besides the well-known, hydrogen and halogen bonding also other noncovalent interactions are investigated by these methods such as: metallophilic interactions, chalcogen bonding, pnictogen bonding, and (coinage, main-group, ...) metal bonding to name a few.

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)

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 (Cover)

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


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