Density Functional Theory Prediction of the Relative Energies and Isotope Effects for the Concerted and Stepwise Mechanisms of the Diels−Alder Reaction of Butadiene and Ethylene

Goldstein, Elisheva; R. Beno, Brett; N. Houk, K.

doi:10.1021/ja9601494

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Density Functional Theory Prediction of the Relative Energies and Isotope Effects for the Concerted and Stepwise Mechanisms of the Diels−Alder Reaction of Butadiene and Ethylene

Shared by NobleBlocks on Jan 1, 1996 • 12:00 AM UTC

Authors:

Elisheva Goldstein

Brett R. Beno

K. N. Houk

Abstract

Density-functional theory has been applied to the study of the mechanism of the Diels−Alder reaction of butadiene and ethylene. Both synchronous concerted and two-step diradical mechanisms were studied at the Becke3LYP/6-31G* level. The lowest energy stepwise pathway has a free energy of activation ...

Subject

Diradical

Chemistry

Concerted reaction

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