Revised vibrational band assignments for the experimental IR and Raman spectra of 2,3,4-trifluorobenzonitrile based on ab initio, DFT and normal coordinate calculations.

Abstract

In the present study, a systematic vibrational spectroscopic investigation for the experimental IR and Raman spectra of 2,3,4-trifluorobenzonitrile (TFB), aided by electronic structure calculations has been carried out. The electronic structure calculations -ab initio (RHF) and hybrid density functional methods (B3LYP) - have been performed with 6-31G… (More)
DOI: 10.1016/j.saa.2009.06.001

Topics

Cite this paper

@article{Hiremath2009RevisedVB, title={Revised vibrational band assignments for the experimental IR and Raman spectra of 2,3,4-trifluorobenzonitrile based on ab initio, DFT and normal coordinate calculations.}, author={Chaitr S. Hiremath and G B Kalkoti and M K Aralakkanavar}, journal={Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy}, year={2009}, volume={74 1}, pages={200-4} }