UHF-AM1 studies on 1,4 and 1,5 intramolecular H-atom transfer reactions in alkenyl radicals |
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| Authors: | T Körtvélyesi and L Seres |
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| Institution: | (1) Institute of Physical Chemistry, A. József University, P.O.Box 105, H-6701 Szeged;(2) Gy. Juhász Teachers' Training College, P.O. Box 396, H-6701 Szeged, Hungary |
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| Abstract: | The transition states of intramolecular 1,4 and 1,5 H-atom transfers, from/to primary (p), secondary (s) or tertiary alkyl (t) and primary (p
a), secondary (s
a) or tertiary (t
a) allyl carbon atoms, have been 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 experimental data available in the literature and the calculated data obtained for analogous reactions in alkyl radicals. Correlations were found between the activation enthalpies and the dissociation enthalpies of the bonds broken and formed. |
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| Keywords: | Intramolecular H-atom transfer alkenyl radicals UHF-AM1 transition states activation enthalpies |
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