Issue 12, 1987

Dihydrogen transfer reactions. An SCF-MO study of the relative energies of the concerted and stepwise pathways

Abstract

Semi-empirical SCF-MO calculations for a variety of reactions involving dihydrogen transfer to a π bond predict that the energy difference between the concerted pericyclic and the stepwise radical pair pathway is relatively insensitive to structural variation in the π bond, and indicate that the concerted route is favoured more by the AM1 than by the MNDO procedure.

Article information

Article type
Paper

J. Chem. Soc., Chem. Commun., 1987, 902-904

Dihydrogen transfer reactions. An SCF-MO study of the relative energies of the concerted and stepwise pathways

D. K. Agrafiotis and H. S. Rzepa, J. Chem. Soc., Chem. Commun., 1987, 902 DOI: 10.1039/C39870000902

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