Towards an accurate ab initio calculation of the transition state structures of the Diels–Alder reaction
- 1 January 1985
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Chemical Communications
- No. 15,p. 1051-1052
- https://doi.org/10.1039/c39850001051
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.Keywords
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