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Theoretical Study of Benzologues of 4-Thiapyrone

Nature volume 206, pages 184–186 (1965)Cite this article

Abstract

POLYCYCLIC compounds containing the 4-pyrone nucleus occur in plants as the tannins and have been extensively studied, but their sulphur analogues have received much less attention. We are studying the chemistry of benzologues of 4-thiopyrone and report here some theoretical studies of six of them (I–VI) made by the simple MO-LCAO method using the Hückel approximation, together with some correlations of the results with experimental data. The secular determinants were solved with the aid of an IBM 7074 digital computer using a standard programme, which was first tested with pyrene and pyridine for which results are already available in the literature2.

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Authors and Affiliations

  1. Department of Fuel Technology, Pennsylvania State University, University Park, Pa.

    P. H. GIVEN, S. GUHA, J. R. JONES & R. WEDEL

Authors
  1. P. H. GIVEN
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  2. S. GUHA
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  3. J. R. JONES
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  4. R. WEDEL
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GIVEN, P., GUHA, S., JONES, J. et al. Theoretical Study of Benzologues of 4-Thiapyrone. Nature 206, 184–186 (1965). https://doi.org/10.1038/206184b0

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