DFT force fields, vibrational spectra and potential functions for hindered internal rotation of CF 3CH 2CH 2Cl and CCl 3CH 2CH 2Cl

The fully optimized geometries and vibrational frequencies of trans- and gauche-conformers of CF 3CH 2CH 2Cl and CCl 3CH 2CH 2Cl were obtained at the B3LYP and BLYP levels of hybrid functional theory DFT with the different basis sets. Corresponding ab initio calculations were also performed at the H...

Full description

Saved in:
Bibliographic Details
Published inJournal of molecular structure Vol. 480; pp. 161 - 168
Main Authors Kuramshina, G.M, Pentin, Yu.A
Format Journal Article
LanguageEnglish
Published Elsevier B.V 1999
Subjects
Becke3LYP
Force fields
Halopropanes
Regularization
Force fields
Becke3LYP
Halopropanes
Regularization
Online AccessGet full text

Cover

More Information
Summary:The fully optimized geometries and vibrational frequencies of trans- and gauche-conformers of CF 3CH 2CH 2Cl and CCl 3CH 2CH 2Cl were obtained at the B3LYP and BLYP levels of hybrid functional theory DFT with the different basis sets. Corresponding ab initio calculations were also performed at the HF and MP2 levels of theory. DFT calculations using Becke's exchange and Lee–Yang–Parr correlation functional give a correct picture of the relative stability of different conformers and present rather good agreement of calculated and experimental frequencies. On this basis, the regularized quantum mechanical force field (RQMFF) for both trans- and gauche-conformers of CF 3CH 2CH 2Cl and CCl 3CH 2CH 2Cl were obtained.
ISSN:0022-2860
1872-8014
DOI:10.1016/S0022-2860(98)00629-2