Calculated Electrostatic Potentials and Local Surface Ionization Energies of Para-Substituted Anilines as Measures of Substituent Effects. (Reannouncement with New Availability Information)

摘要

A continuing focus of our computational studies is the interpretation andprediction of chemical reactive behavior. We recently demonstrated that good correlations exist between two calculated gaseous phase properties (the electrostatic potential V(r)) and the average local ionization energy and several experimentally based indices of reactivity derived from solution studies, including the Hammett and Taft substituent constants. These are well-established measures of the electron-donating and -attracting tendencies of substituent groups. The electrostatic potential has emerged as an effective tool for studying the reactive behavior of molecules in both electrophilic and nucleophilic processes, and also in molecular recognition interactions. V(r) is a real physical property that expresses the net electrical effect of the nuclei and electrons of a molecule, at any point r, and is given rigorously by equation.