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Use of quantum mechanical models in studies of reaction mechanisms
Author(s) -
Dewar Michael J. S.
Publication year - 1988
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560340860
Subject(s) - quantum , ab initio , experimental data , statistical physics , electronic correlation , quantum chemistry , computational chemistry , reaction mechanism , chemistry , computer science , electron , physics , quantum mechanics , mathematics , catalysis , biochemistry , statistics
The problems involved in determining the mechanisms of reactions by quantum mechanical calculations are discussed. Various precautions must be taken if the results of any calculation are to be chemically meaningful. Ab initio studies of reactions must also be carried out at a high level, using large basis sets and allowing for electron correlation. Such calculations are usually restricted to the simplest example of a reaction, which is often untypical. More information can usually be obtained at far less cost through AM 1 calculations for a number of examples of a reaction for which experimental data are available. These points are illustrated by recent studies of the Cope rearrangement.