Nonpotential Energy (NPE) Effects in Organic Chemical Reactions: Development of a Suitable Force Field

Christine D. Chalk; Barrie G. Hutley; James McKenna; Leslie B. Sims; Ian H. Williams

doi:10.1021/ja00392a002

Nonpotential Energy (NPE) Effects in Organic Chemical Reactions: Development of a Suitable Force Field

Christine D. Chalk, Barrie G. Hutley, James McKenna, Leslie B. Sims, Ian H. Williams

Department of Chemistry

University of Sheffield

Research output: Contribution to journal › Article › peer-review

Abstract

A preliminary analysis is given of the role of NPE effects in organic chemistry. Calculation of these effects centers around a vibrational analysis program based on a suitable force field. A simple valence force field (SVFF) is chosen for the purpose, initially on the basis of a limited range of molecular types (alkanes and alkyl halides) but capable in principle of extension as required. Special weighting is given to accurate reproduction of the entropy-rich lower frequencies, and particular attention is paid to analysis of torsional force constants and torsional frequencies.

Original language	English
Pages (from-to)	260-268
Number of pages	9
Journal	Journal of the American Chemical Society
Volume	103
Issue number	2
DOIs	https://doi.org/10.1021/ja00392a002
Publication status	Published - 1 Jan 1981

ASJC Scopus subject areas

Catalysis
General Chemistry
Biochemistry
Colloid and Surface Chemistry

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10.1021/ja00392a002

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AU - Williams, Ian H.

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Nonpotential Energy (NPE) Effects in Organic Chemical Reactions: Development of a Suitable Force Field

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