All Valence Electron Molecular Orbital Study of Electronic Structure and Spectra of the three Isomeric Xylenes

Abstract

The modified method of Del Bene and Jaffe1 (CNDO-CI) has been applied to study the electronic structure and spectra of the three isomeric xylenes taking a three dimensional geometry for the CH3 group. The spectral transition energies and the corresponding oscillator strengths have been computed and the results are compared with x-electron calculations and experimental results. Quite satisfactory results have been obtained. Ionization potentials have also been computed by the INDO and extended Huckel methods. © 1972 by Marcel Dekker, Inc. All Rights Reserved.