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Ab Initio Computational Study of the Allenyl Cope Rearrangement of syn -7-Allenylnorbornene

โœ Scribed by Duncan, James A.; Azar, Joseph K.; Beathe, J. Callan; Kennedy, Scott R.; Wulf, Carolyn M.


Book ID
127340912
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
289 KB
Volume
121
Category
Article
ISSN
0002-7863

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Ab initio study of the chair cope rearra
โœ M.J.S. Dewar; E.F. Healy ๐Ÿ“‚ Article ๐Ÿ“… 1987 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 326 KB

Ab initio calculations up to the MP4SDQ16-31G\* level are reported for the chair Cope rearrangement of 1,5-hexadiene. These are consistent with a recent AMI study, which showed the reaction to take place via a biradicaloid intermediate. Recent AM 1 [ I] calculations [ 21 seem to have established tha