ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

All valence electron calculations on the electronic structure and spectra of some α-substituted toluenes

J. Bánki and Á. I. Kiss

Department of Organic Chemistry, Slovak Technical University, 880 37 Bratislava

Abstract: The electronic structure and spectra of toluene, benzyl fluoride, benzyl alcohol, and benzylamine have been studied by the CNDO/S method. The calculated singlet transition energies, ionization potentials, and dipóle moments are in good accordance with the experimental values. The variations in charge densities correspond to the inductive effect of the substituent.

Full paper in Portable Document Format: 305a577.pdf

Chemical Papers 30 (5) 577–582 (1976)