Ab initio reaction path calculations for the cation radical vinylcyclobutane rearrangement at the MP2l 6-31G\*//3-21G level reveal a concerted, sr reaction path with an activation energy of 9.4 kcal/mol. The vinylcyclobutane cation radical itself, at both the MP2 and MP3 levels of theory has predomi
β¦ LIBER β¦
A Theoretical Study of the Reaction Paths for Cobalt Cation + Propane
β Scribed by Fedorov, Dmitri G.; Gordon, Mark S.
- Book ID
- 127260132
- Publisher
- American Chemical Society
- Year
- 2000
- Tongue
- English
- Weight
- 178 KB
- Volume
- 104
- Category
- Article
- ISSN
- 1089-5639
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## Abstract DFT calculations at the B3LYP/6β311+G(d,p) level for the C, H, and O atoms and at the 6β311+G(2df,p) level for the S atom were used to study the heteroβDielsβAlder reactions between several Ξ±βoxothiones and ethylene or methyl vinyl ether (MVE). All the transition states and the intermed