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CNDO calculation of the π-electronic structure and barrier to internal rotation in benzenesulphonic acid

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Abstract

The CNDO calculation of the charge densities and bond orders show a distinction between two extreme geometrical configurations of the benzenesulphonic acid, but the barrier to internal rotation of the sulphonic group about the C-S bond, calculated by the same method, has revealed that they are energetically equivalent.

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Authors and Affiliations

  1. Faculty of Chemistry, The “Al. I. Cuza” University of Jassy, Calea 23 August 11, Jassy, Romania

    C. I. Ghirvu

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  1. C. I. Ghirvu
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Ghirvu, C.I. CNDO calculation of the π-electronic structure and barrier to internal rotation in benzenesulphonic acid. Theoret. Chim. Acta 30, 115–117 (1973). https://doi.org/10.1007/BF00527638

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  • DOI: https://doi.org/10.1007/BF00527638

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