Molecular Orbital Treatment of the Ultraviolet Spectra of Benzene and Borazole

Abstract

The ground state and the first excited states of benzene and borazole are treated according to the semi-empirical molecular orbital method. Comparing the observed spectra with the computed energies, a spectroscopic value of −2.6 ev for the bond integral β is obtained in the case of benzene. In the case of borazole this procedure includes one more parameter, which takes care of the difference in electronegativity of boron and nitrogen. Taking a reasonable value for this parameter, a value of −2.3 ev for the bond integral between boron and nitrogen, β*, is obtained in fair agreement with theoretical expectations.