Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
A Theoretical Study on Bromonium Ion and Mercurinium Ion Intermediates
Shinichi YamabeTsutomu Minato
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1993 Volume 66 Issue 11 Pages 3339-3344


Geometries of two title intermediates brought about by bromination and oxymercuration are studied with PM3 and ab initio molecular orbital calculations. For thirteen Br+ intermediates, the regular Markovnikov type structures are obtained and they depend upon the electronic donating strength. On the other hand, geometries of thirteen Hg(OCOCH3)2 intermediates are found to be almost the same and of the isosceles-triangle forms. Steric repulsion occurs not between two acetate groups but between one acetate and the substituents attached to olefins.

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© 1993 The Chemical Society of Japan
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