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Electronic structure of p -benzosemiquinone ion

1964; Taylor & Francis; Volume: 8; Issue: 3 Linguagem: Inglês

10.1080/00268976400100311

1362-3028

Yoshiya Harada,

Various Chemistry Research Topics

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.