Electronic structure ofp-benzosemiquinone ion

Abstract

The electronic structure of p-benzosemiquinone ion is studied with the aid of the semi-empirical ASMO treatment including configuration interaction. Firstly, the simple MO's of this ion are obtained using the iterative method. According to the simple MO calculation the lack of uniformity of π-electron densities due to the existence of heteroatoms is found to be notable in the p-benzosemiquinone ion. It is shown that the calculated excitation energies can explain the peak wavelengths in the observed absorption spectra, if the effect of this lack of uniformity in π-electron densities is reflected in the atomic integrals.