The Role of the Electrostatic Potential in Modeling Hydrogen Bonding and Other Non-Covalent Interactions
One of the goals of the theoretical chemist is to correctly model the complex processes of chemistry. In the case of intermolecular forces, he has various models from which he can choose, from very simple point-multipole classical models to sophisticated quantum mechanical calculations. It is the thesis of this chapter that the electrostatic potential has provided the most useful “simple model” in understanding non-covalent intermolecular interactions. Detailed quantum mechanical calculations, particularly those employing the Morokuma component analysis,1 have enabled one to critically assess the strengths and failings of the electrostatic potential model; and, thus, have greatly aided its development.
KeywordsLewis Acid Electrostatic Potential Lone Pair Proton Affinity Lewis Base
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