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Elementary Reactions

Elementary organic reactions are routinely used for the synthesis pharmaceuticals, plastics, fuels, cosmetics, detergents, and agrochemicals, to name a few. Generating fundamental rules and frameworks to understand and predict the reactivity of reactions is essential to guide future experimental developments towards the design of more efficient catalytic transformations. In this project, we analyze the reactivity and selectivity of reactions using state of the art quantum chemical methods. Using the activation strain model (ASM) of reactivity in conjunction with quantitative Kohn-Sham molecular orbital theory (KS-MO) and a matching energy decomposition analysis (EDA) we pinpoint the factors which ultimately control the reactivity. Insights emerging from these results can then directly be used by experimentalists to ultimately design novel and more efficient transformations.


How Oriented External Electric Fields Modulate Reactivity

S. Yu, P. Vermeeren, T. A. Hamlin, F. M. Bickelhaupt

Chem. Eur. J. 2021, 27, online (Cover)


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)


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)


How Lewis Acids CatalyzeDiels-Alder Reactions

P. Vermeeren, T. A. Hamlin, I. Fernandez, F. M. Bickelhaupt

Angew. Chem. Int. Ed. 2020, 59, 6201-6206

 

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