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Calculation of fully optimized geometries of five- and six-membered heterocycles by the CNDO force method

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Abstract

Equilibrium geometries of five- and six-membered aromatic molecules have been calculated by applying the force method of the CNDO/2 procedure. The calculated and experimental geometries agree surprisingly well. The reliable values obtained for bond angles are of special importance in calculating molecular conformations.

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Authors and Affiliations

  1. Department of General and Inorganic Chemistry, Eötvös Loránd University, Budapest

    Ferenc Török & Ágnes Hegedüs

  2. Research Group for Inorganic Chemistry of the Hungarian Academy of Sciences, Budapest

    Péter Pulay

Authors
  1. Ferenc Török
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  2. Ágnes Hegedüs
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  3. Péter Pulay
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Török, F., Hegedüs, Á. & Pulay, P. Calculation of fully optimized geometries of five- and six-membered heterocycles by the CNDO force method. Theoret. Chim. Acta 32, 145–150 (1973). https://doi.org/10.1007/BF00528486

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  • DOI: https://doi.org/10.1007/BF00528486

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