Semiempirical quantum chemical PM3 computations and evaluations of redox potentials, basicities, and dipole moments of the diphenylamine series as analytical reagents

Abstract

By evaluating the obtained results of PM3 computations, the following correlations were found: (i) the diarylamines redox potentials (E) with the first ionization potentials (I); (ii) the pKa values characterizing both the amines nitrogen protonation and the carboxy substituted reagents dissociation via the COOH group, with the proton affinities of the corresponding diphenylamines and COO--containing anions; (iii) the experimental values of the molecules dipole moments (μ) with the theoretical ones. The feasibility of the simple semiempirical quantum chemical evaluation of E, pKa, and μ of the diphenylamine series as redox reagents was determined.Key words: diphenylamine series, redox potential, pKa, dipole moment, semiempirical quantum chemical evaluation