Towards a generic model of catalysis

Abstract

A generic method of modelling catalysis using fundamental experimental bond based data is described. This model is a form of electrostatically driven catalysis which has some considerable literature. It is proposed that it can be used in conjunction with molecular modelling visualization tools. Chemical concepts are applied without direct calculation of any electronic structure. Related to the electrically distorted bond model however is the geometrical distortion which forms the basis of the entasis effect. The current state of modelling entasis is reviewed but the model calculations presented here are of the electrical strain induced in a molecule prior to reaching the transition state. We consider polarizabilities and hardness/softness parameters to see how local polarizations of the electron density may also be responsible for activation of a localised area of a large molecule.

KEY WORDS: Electrostatic catalysis, Geometrical strain, Environment strain, Entasis, Polarizability, Hardness and softness

Bull. Chem. Soc. Ethiop. 2008, 22(3), 433-440.