AM1 calculations of bond dissociation energies. Allylic and benzylic C-H bonds |
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| Authors: | S L Khursan D A Mikhailov V M Yanborisov and D I Borisov |
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| Institution: | (1) Bashkir State University, 450074 Ufa, Russia |
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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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| Keywords: | Bond dissociation AM1 calculations |
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