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1,6-Diphospha-1,5-hexadiene and the Phospha-Cope Rearrangement: An ab Initio Investigation

โœ Scribed by Salzner, Ulrike; Bachrach, Steven M.


Book ID
127186188
Publisher
American Chemical Society
Year
1995
Tongue
English
Weight
830 KB
Volume
60
Category
Article
ISSN
0022-3263

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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