Effective Way of Modeling Chemical Catalysis: Empirical Valence Bond Picture of Role of Solvent and Catalyst in Alkylation Reactions
作者： Jordi Vill� , J�rg Bentzien , �ngels Gonz�lez-Lafont , Jos� M. Lluch , Juan Bertran
DOI: 10.1002/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R
关键词: Chemistry 、 Catalysis 、 Ab initio 、 Chemical reaction 、 Potential energy 、 Alkylation 、 Valence bond theory 、 Computational chemistry 、 Solvent
摘要: A general methodology for the study of chemical catalysis is presented and demonstrated in a Friedel–Crafts-type alkylation reactions that are constrained to collinear configurations. Ab initio potential energy surfaces solution relevant experimental results used calibrate empirical valence bond (EVB) studies such reactions. The EVB allow one interpolate ab effect different solvents, substituents, catalysts on This implicit approach introduces effects by shifting diagonal energies corresponding resonance structures. Such an EVB/shift appears valuable assessing solvents complex © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 607–625,
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