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Paper | Regular issue | Vol 24, No. 2, 1986, pp.355-364
Published online, 1st January, 1970
DOI: 10.3987/R-1986-02-0355
A Theoretical Study of 2- and 3-Arylbenzo[b]thiophenes. Evidence of an Intramolecular Charge Transfer State in 3-α-Naphthybenzo[b]thiophene

Cyril Párkányi,* Annick Brehon, Axel Couture, Alain Lablache-Combier, and Alain Pollet

*Department of Chemistry, The University of Texas at El Paso, El Paso, Texas79968-0513, U.S.A.


PPP (LCI-SCF-MO] calculations were used to study the models of benzo[b]thiophene (1), 2-phenylbenzo[b]thiophene (2), 3-phenylbenzo[b]thiophene (3), 2-α-naphthylbenzo[b]thiophene (4), and 3-α-naphthylbenzo[b]thiophene (5). The results of the calculations were used to interpret the electronic absorption and fluorescence spectra of these compounds, to discuss their ground-and excited-state geometry, and to provide support for the existence of an intramolecular charge transfer state in 5, with a geometry different from that of the ground state.