AN IMPROVED FORCE-FIELD (MM4) FOR SATURATED-HYDROCARBONS

Authors
ALLINGER NL CHEN KS LII JH
Citation
Nl. Allinger et al., AN IMPROVED FORCE-FIELD (MM4) FOR SATURATED-HYDROCARBONS, Journal of computational chemistry, 17(5-6), 1996, pp. 642-668
Citations number
63
Categorie Soggetti
Chemistry
Journal title
Journal of computational chemistry → ACNP
ISSN journal
01928651
Volume
17
Issue
5-6
Year of publication
1996
Pages
642 - 668
Database
ISI
SICI code
0192-8651(1996)17:5-6<642:AIF(FS>2.0.ZU;2-T
Abstract
A new force field has been developed for alkanes and cycloalkanes, exc luding small rings, to improve the calculation of vibrational frequenc ies, rotational barriers, and numerous relatively small errors that we re observed to result from the use of the MM3 force field. (C) 1996 by John Wiley & Sons, Inc.