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Empirical force field calculations VI: Exploration of reaction paths for the interconversion of conformers. Application to the interconversion of the cyclohexane conformers

✍ Scribed by B. van de Graaf; J. M. A. Baas; A. van Veen

Publisher: Elsevier Science
Year: 2010
Tongue: English
Weight: 424 KB
Volume: 99
Category: Article
ISSN: 0165-0513
DOI: 10.1002/recl.19800990507

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✦ Synopsis

Abstract

A method is described for the calculation of reaction paths for the interconversion of conformers by forcing the internal rotation around one or more single bonds. The implementation of the method in a general computer program for molecular mechanics is discussed. It is shown that forcing the average of two or three torsion angles has distinct advantages. Results of calculations on the interconversion of the cyclohexane conformers are presented as an example.

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