5-azahexenoyl radicals cyclize via nucleophilic addition to the acyl carbon rather than 5-exo homolytic addition at the imine |
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| Authors: | Falzon Chantal T Ryu Ilhyong Schiesser Carl H |
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| Institution: | School of Chemistry, Bio21 Institute of Molecular Science and Biotechnology, University of Melbourne, Victoria, Australia 3010. |
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| Abstract: | Molecular orbital calculations predict that the 5-azahexenoyl radical ring closes via nucleophilic addition to the acyl carbon to afford the 5-exo product; CCSD(T)/cc-pVDZ/ /BHLYP/cc-pVDZ calculations predict energy barriers of 36.1 and 46.9 kJ mol-1 for the exo and endo cyclization modes of the 5-azahexenoyl radical, respectively. |
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