The complementary roles of molecular surface electrostatic potentials and average local ionization energies with respect to electrophilic processes

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Abstract
We focus upon two properties, the electrostatic potential V(r) and the average local ionization energy \documentclass{article}\pagestyle{empty}$\bar{I}(\mathbf{r})$ . When evaluated on molecular surfaces, VS(r) and \documentclass{article}\pagestyle{empty}$\bar{I}_{S}(\mathbf{r})$ can be useful tools for analyzing and predicting reactive behavior. VS(r) is most reliable with respect to noncovalent interactions; when electrophilic attack and some degree of charge transfer are involved, then the combination of VS(r) and \documentclass{article}\pagestyle{empty}$\bar{I}_{S}(\mathbf{r})$ can be quite effective. They play complementary roles: VS(r) reveals the regions of the molecule to which an electrophile would initially be attracted, and \documentclass{article}\pagestyle{empty}$\bar{I}_{S}(\mathbf{r})$ indicates the ease of charge transfer at these and other sites. Four examples of such complementarity are discussed, involving benzene derivatives, guanine and cytosine, furan and pyrrole, and binary hydrides. © 2002 John Wiley & Sons, Inc. Int J Quantum Chem, 2002

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