Infrared and Raman spectra and theoretical study of methyl trifluoromethylsulfone, CF3SO2CH3

Citation
Le. Fernandez et al., Infrared and Raman spectra and theoretical study of methyl trifluoromethylsulfone, CF3SO2CH3, SPECT ACT A, 56(12), 2000, pp. 2379-2389
Citations number
18
Categorie Soggetti
Spectroscopy /Instrumentation/Analytical Sciences
Journal title
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
ISSN journal
13861425 → ACNP
Volume
56
Issue
12
Year of publication
2000
Pages
2379 - 2389
Database
ISI
SICI code
1386-1425(20001101)56:12<2379:IARSAT>2.0.ZU;2-A
Abstract
The infrared and Raman spectra were obtained for liquid CF3SO2CH3, as well as the infrared spectrum of the gaseous substance. The molecular geometry w as optimized by means of the Hartree-Fock (HF), second order electron corre lation (MP2) and density functional theory (DFT) procedures of quantum chem istry, resulting in a structure with C-s symmetry. The wavenumbers correspo nding to the normal modes of Vibration were calculated using the DFT (B3LYP /6-31G**) approximation and their agreement with the measured values improv ed after scaling of the associated force field. An assignment of bands is p roposed on the basis of such calculations and the comparison with related m olecules. (C) 2000 Elsevier Science B.V. All rights reserved.