Use of Quantum Mechanical Models in Studies of Reaction Mechanisms

摘要

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. More information can usually be obtained at far less cost through AM1 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. Keywords: Quantum mechanical models, Reaction mechanisms, Reprints. (jhd)