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.
Original language | English |
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Pages (from-to) | 2338-2339 |
Number of pages | 2 |
Journal | Chemical Communications |
Volume | 20 |
DOIs | |
State | Published - 1 Jan 2002 |