The semiempirical SCF–LCAO–MO method of Pariser–Parr–Pople is utilized in the study of the π-electronic structures of thiophene, furan, and pyrrole. The core Hamiltonian expansion contains a Uz ++ term, the potential due to the ionized hetero-atom contributing two electrons to the π-system. The γzz, one-center coulomb repulsion integral for the hetero-atom is evaluated from the experimental spectroscopic data only. With the resonance integral βcz c as the only variable parameter, the calculated π*–π electronic transitions are in a satisfactory agreement with the experimental data.
CITATION STYLE
Solony, N., Birss, F. W., & Greenshields, J. B. (1965). SEMIEMPIRICAL SCF–LCAO–MO TREATMENT OF THIOPHENE, FURAN, AND PYRROLE. Canadian Journal of Chemistry, 43(5), 1569–1576. https://doi.org/10.1139/v65-208
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