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UHF-AM1 studies on 1,n(n=2,3,4,5) intramolecular H-atom transfer reactions in alkyl radicals

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Abstract

The transition states of intramolecular 1,n(n=2,3,4,5) H-atom transfer reactions from/to primary (p), secondary (s) or tertiary (t) carbon atoms were studied at the level of the semiempirical quantum-chemical method AM1 with the UHF approximation. The activation and reaction enthalpies were calculated and compared with data available in the literature. The calculated average differences between the activation enthalpies forpp-sp, pp-tp andss-ts are 8.9±2.6, 18.0±5.5 and 9.7±1.3 kJ mol−1, respectively. The differences show a small decrease with increasing ring size.

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Authors and Affiliations

  1. Institute of Physical Chemistry, A. József University, P.O. Box 105, H-6701, Szeged, Hungary

    T. Körtyélyesi

  2. Gy. Juhász Teachers' Training College, P.O.Box 396, H-6701, Szeged, Hungary

    L. Seres

Authors
  1. T. Körtyélyesi
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  2. L. Seres
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Körtyélyesi, T., Seres, L. UHF-AM1 studies on 1,n(n=2,3,4,5) intramolecular H-atom transfer reactions in alkyl radicals. React Kinet Catal Lett 58, 27–31 (1996). https://doi.org/10.1007/BF02071101

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  • DOI: https://doi.org/10.1007/BF02071101

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