MOLECULAR MECHANICS CALCULATIONS (MM2 AND MM3) ON ENAMINES AND ANILINE DERIVATIVES

Authors
ALLINGER NL YAN LQ CHEN KH
Citation
Nl. Allinger et al., MOLECULAR MECHANICS CALCULATIONS (MM2 AND MM3) ON ENAMINES AND ANILINE DERIVATIVES, Journal of computational chemistry, 15(12), 1994, pp. 1321-1330
Citations number
24
Categorie Soggetti
Chemistry
Journal title
Journal of computational chemistry → ACNP
ISSN journal
01928651
Volume
15
Issue
12
Year of publication
1994
Pages
1321 - 1330
Database
ISI
SICI code
0192-8651(1994)15:12<1321:MMC(AM>2.0.ZU;2-8
Abstract
The MM2 and MM3 force fields have been extended to cover this class of compounds. Structures, vibrational spectra, and other data for 13 com pounds were examined and can be reproduced satisfactorily by MM3. Exce pt for the spectra, the other data can be reproduced somewhat less wel l by MM2. (C) 1994 by John Wiley and Sons, Inc.