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Studies of a proposed mechanism for the reaction between 2H‐pyran‐2‐ones and organomagnesium compounds
Author(s) -
Dreux J.,
Lhoste P.,
Moreau M.,
Royer J.
Publication year - 1985
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540060104
Subject(s) - mndo , stereoselectivity , pyran , chemistry , computational chemistry , reaction mechanism , mechanism (biology) , ab initio quantum chemistry methods , ab initio , organic chemistry , molecule , catalysis , physics , quantum mechanics
Part of the reaction between 2H‐pyran‐2‐ones and organomagnesium compounds has been investigated by means of MNDO and ab initio calculations. Criteria for the mechanism of reaction are provided by the stereoselectivity observed and calculations are consistent with this stereoselectivity. Conformations of the reaction intermediates are given.