MOLECULAR MECHANICS (MM3) CALCULATIONS ON ALKYL RADICALS

Authors
LIU RF ALLINGER NL
Citation
Rf. Liu et Nl. Allinger, MOLECULAR MECHANICS (MM3) CALCULATIONS ON ALKYL RADICALS, Journal of computational chemistry, 15(3), 1994, pp. 283-299
Citations number
33
Categorie Soggetti
Chemistry
Journal title
Journal of computational chemistry → ACNP
ISSN journal
01928651
Volume
15
Issue
3
Year of publication
1994
Pages
283 - 299
Database
ISI
SICI code
0192-8651(1994)15:3<283:MM(COA>2.0.ZU;2-V
Abstract
The MM3 force field has been extended to cover alkyl radicals. Structu res, conformational energies, vibrational spectra, and heats of format ion have been well fit, mostly to ab initio data. (C) 1994 by John Wil ey and Sons, Inc.