Theoretical Calculations and Assignments of Electronic Absorption Spectra of Cation Radicals of o-, m-, and p-Disubstituted Benzenes Having Amino and Hydroxyl Groups

Abstract

Abstract Calculations have been carried out on the electronic spectra and electronic structures of the cation radicals of o-, m-, and p-disubstituted benzenes having the amino and hydroxyl groups, by an open shell SCF MO CI method involving some doubly excited electron configurations. Assignments of the electronic absorption spectra of these cation radicals have been made on the basis of resulting transition energies and oscillator strengths. The results are in good agreement with experimental data. Effects of methyl-substitution on the cation spectra are discussed. Spin densities of these cation radicals have also been calculated and compared with experimental data.