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.