Ultraviolet spectra and structure of the isomeric dihydroxy- and diamino-substituted benzenes

Abstract

The semi-empirical all-valence-electron SCF-LCAO-MO-CI method in its Del Bene and Jaffe formalism has been applied to the study of the electronic absorption spectra and structure of isomeric dihydroxy- and diamino-substituted benzenes. The calculated π-π* singlet excitation energies and corresponding oscillator strengths have been compared with earlier π-electron results and discussed in the light of experimental findings. Ionization potentials, electron affinities, ground-state atomic orbital populations and net electronic charges of atoms, have also been presented.