Conformational stability and structural parameters of 3-fluoropropene and some substituted derivatives

From variable temperature studies of the vibrational spectra of gaseous and/or liquid 3-fluoropropene and some substituted derivatives, the conformational enthalpy differences have been determined. Substitution of an electronegative group at the 2-position enhances the stability of the cis conformer...

Full description

Saved in:
Bibliographic Details
Published in:Journal of molecular structure 1992-03, Vol.266, p.277-282
Main Authors: Durig, D.T., Little, T.S., Costner, T.G., Durig, J.R.
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Exact sciences and technology
Interatomic distances and angles
Molecular properties and interactions with photons
Physics
Properties of molecules and molecular ions
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:From variable temperature studies of the vibrational spectra of gaseous and/or liquid 3-fluoropropene and some substituted derivatives, the conformational enthalpy differences have been determined. Substitution of an electronegative group at the 2-position enhances the stability of the cis conformer whereas methyl substitution enhances the stability of the gauche conformer. The stability and structural parameters of 3-fluoropropene have been obtained from ab initio calculations employing the MP2/6-31G* basis set. Complete r 0 structural parameters have been obtained for both conformers from a combination of restricted CH distances from the ab initio values and previously reported rotational constants from eight isotopomers.
ISSN:0022-2860
1872-8014
DOI:10.1016/0022-2860(92)80079-W