Molecular mechanics calculations on carbonyl compounds. II. Open-chain ketones

Authors
Langley, CH Lii, JH Allinger, NL
Citation
Ch. Langley et al., Molecular mechanics calculations on carbonyl compounds. II. Open-chain ketones, J COMPUT CH, 22(13), 2001, pp. 1426-1450
Citations number
42
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF COMPUTATIONAL CHEMISTRY
ISSN journal
01928651 → ACNP
Volume
22
Issue
13
Year of publication
2001
Pages
1426 - 1450
Database
ISI
SICI code
0192-8651(200110)22:13<1426:MMCOCC>2.0.ZU;2-W
Abstract
Open-chain aliphatic ketones were studied with the molecular mechanics (MM4 ) force field. A total of seven compounds were examined. Structures were we ll fit, including moments of inertia. Rotational barriers, vibrational spec tra, and dipole moments were also well fit. The overall root mean square er rors for MM3 and MM4 were 0.27 and 0.18%, respectively, for the six moments of inertia (known experimentally for two compounds) and 31 and 20 cm(-1), respectively, for the vibrational frequencies (over 99 weighted modes). (C) 2001 John Wiley & Sons, Inc.