New approaches for molecular conformer force field analysis in combinationwith ab initio results

Authors
Kuramshina, GM Pentin, YA Yagola, AG
Citation
Gm. Kuramshina et al., New approaches for molecular conformer force field analysis in combinationwith ab initio results, J MOL STRUC, 509(1-3), 1999, pp. 255-263
Citations number
29
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
00222860 → ACNP
Volume
509
Issue
1-3
Year of publication
1999
Pages
255 - 263
Database
ISI
SICI code
0022-2860(19991012)509:1-3<255:NAFMCF>2.0.ZU;2-2
Abstract
Ab initio and DFT results on harmonic force constants for trans- and gauche -conformers of CH3CH2CH2Cl, CF3CH2CH2Cl and CCl3CH2CH2Cl are used for formu lating constraints in molecular force field models described compounds with hindered internal rotation around the C-C bond. (C) 1999 Elsevier Science B.V. All rights reserved.