The molecular force field of 4-fluorostyrene: an insight into its vibrational analysis using inelastic neutron scattering, optical spectroscopies (IR/Raman) and theoretical calculations

Granadino-Roldan, J. M., Fernandez-Gomez, M., Navarro, A. and Jayasooriya, U. A. (2003) The molecular force field of 4-fluorostyrene: an insight into its vibrational analysis using inelastic neutron scattering, optical spectroscopies (IR/Raman) and theoretical calculations. Physical Chemistry Chemical Physics, 5 (9). pp. 1760-1768. ISSN 1463-9084

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Abstract

This paper reports for the first time a molecular force field of the 4-fluorostyrene molecule making a joint use of data from optical spectroscopies (IR/Raman), neutron scattering (INS) and theoretical calculations, ab initio (HF, MP2) and DFT with different basis sets. Harmonic molecular force fields were calculated following two different procedures, scaling and refinement. Also, proposed is a complete set of valence force constants obtained via the so-called pure vibrational force field. In a parallel way, some structural features such as the vinyl torsion barriers, the C=C vinyl bond, and Ph-vinyl C=C bond, among others, were analysed. A comparison with available experimental data for some standard and related molecules allows conclusions about the aromaticity of these systems.

Item Type:	Article
Faculty \ School:	Faculty of Science > School of Chemistry (former - to 2024)
UEA Research Groups:	Faculty of Science > Research Groups > Physical and Analytical Chemistry (former - to 2017)
Depositing User:	Rachel Smith
Date Deposited:	09 May 2011 12:40
Last Modified:	24 Sep 2024 10:10
URI:	https://ueaeprints.uea.ac.uk/id/eprint/29787
DOI:	10.1039/B212620F

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