Journal
CHEMICAL PHYSICS
Volume 259, Issue 2-3, Pages 263-271Publisher
ELSEVIER
DOI: 10.1016/S0301-0104(00)00207-X
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CASSCF calculations were performed on the n pi*- and pi pi*-excited states of 2H-azirine as well as some alkyl-substituted 2H-azirines. An S-1/S-0 conical intersection (CI) was located, through which a direct formation of nitrile ylide can occur. In addition, an S-2/S-1 CI was found, from which a barrierless reaction path leads to nitrene in the S-1-excited state. (C) 2000 Elsevier Science B.V. All rights reserved.
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