Oxidation potentials of phenols and anilines: correlation analysis of electrochemical and theoretical values

Abstract

with improved accuracy. For oxidation by manganese dioxide, normalization of rate constants (to the 4-chloro congener) allowed correlation of phenol and aniline data from multiple sources to give one, unified quantitative structure-activity relationship (QSAR). Comparison among these QSARs illustrates the principle of matching the observational vs. mechanistic character of the response and descriptor variables.