SEMIEMPIRICAL SCF–LCAO–MO TREATMENT OF THIOPHENE, FURAN, AND PYRROLE
- 1 May 1965
- journal article
- Published by Canadian Science Publishing in Canadian Journal of Chemistry
- Vol. 43 (5) , 1569-1576
- https://doi.org/10.1139/v65-208
Abstract
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 βczc as the only variable parameter, the calculated π*–π electronic transitions are in a satisfactory agreement with the experimental data.Keywords
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