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Ab Initio and DFT Calculations on the Cope Rearrangement of 1,2,6-Heptatriene

โœ Scribed by Hrovat, David A.; Duncan, James A.; Borden, Weston Thatcher

Book ID
125892877
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
169 KB
Volume
121
Category
Article
ISSN
0002-7863

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The mechanism of the allylic oxidation of 2-methyl-2-butene with selenium dioxide has been investigated by ab initio quantum mechanics. Transition states for two major steps (an ene reaction and a [2,3]-sigmatropic rearrangement) of this reaction have been optimized by the B3LYP/6-311+G(d,p) method.