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AM1 calculations of bond dissociation energies. Allylic and benzylic C-H bonds

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Abstract

AM1 method and correlation dependence between electronic relaxation energy and valence change on the C atom of the breaking bond were used to calculate the bond dissociation energies in 50 compounds with allylic or benzylic C-H bonds. The average calculation error is 0.8 kcal/mol.

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Authors and Affiliations

  1. Bashkir State University, 450074, Ufa, Russia

    S. L. Khursan, D. A. Mikhailov, V. M. Yanborisov & D. I. Borisov

Authors
  1. S. L. Khursan
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  2. D. A. Mikhailov
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  3. V. M. Yanborisov
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  4. D. I. Borisov
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Khursan, S.L., Mikhailov, D.A., Yanborisov, V.M. et al. AM1 calculations of bond dissociation energies. Allylic and benzylic C-H bonds. React Kinet Catal Lett 61, 91–95 (1997). https://doi.org/10.1007/BF02477518

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  • DOI: https://doi.org/10.1007/BF02477518

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