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

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)260-268
Number of pages9
JournalJournal of the American Chemical Society
Volume103
Issue number2
DOIs
Publication statusPublished - 1 Jan 1981

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

Cite this

Nonpotential Energy (NPE) Effects in Organic Chemical Reactions : Development of a Suitable Force Field. / Chalk, Christine D.; Hutley, Barrie G.; McKenna, James; Sims, Leslie B.; Williams, Ian H.

In: Journal of the American Chemical Society, Vol. 103, No. 2, 01.01.1981, p. 260-268.

Research output: Contribution to journalArticle

Chalk, Christine D. ; Hutley, Barrie G. ; McKenna, James ; Sims, Leslie B. ; Williams, Ian H. / Nonpotential Energy (NPE) Effects in Organic Chemical Reactions : Development of a Suitable Force Field. In: Journal of the American Chemical Society. 1981 ; Vol. 103, No. 2. pp. 260-268.
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