Issue 15, 1985

Towards an accurate ab initio calculation of the transition state structures of the Diels–Alder reaction

Abstract

Searches for the synchronous and asynchronous transition state structures for the Diels–Alder reaction of butadiene and ethylene, using a split valence 4-31G basis set, and including electron correlation, support the synchronous mechanism.

Article information

Article type
Paper

J. Chem. Soc., Chem. Commun., 1985, 1051-1052

Towards an accurate ab initio calculation of the transition state structures of the Diels–Alder reaction

F. Bernardi, A. Bottoni, M. A. Robb, M. J. Field, I. H. Hillier and M. F. Guest, J. Chem. Soc., Chem. Commun., 1985, 1051 DOI: 10.1039/C39850001051

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