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Infrared and Raman spectra of ethyl trifluoromethanesulfonate, CF 3 SO 2 OCH 2 CH 3 . An experimental and theoretical study
Author(s) -
Tuttolomondo M. E.,
Navarro A.,
Varetti E. L.,
Ben Altabef A.
Publication year - 2005
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.1316
Subject(s) - raman spectroscopy , wavenumber , chemistry , infrared , molecule , density functional theory , basis set , quantum number , spectral line , infrared spectroscopy , force field (fiction) , analytical chemistry (journal) , scaling , field (mathematics) , computational chemistry , molecular physics , atomic physics , physics , geometry , optics , quantum mechanics , organic chemistry , mathematics , pure mathematics
The infrared spectra of CF 3 SO 2 OCH 2 CH 3 in the gaseous and liquid states and the Raman spectrum of the liquid were obtained. Quantum chemistry calculations using density functional theory were used to predict the most stable geometry and conformation of the studied molecule. Subsequently, the harmonic vibrational wavenumbers and force field were calculated. An assignment of the observed spectral features made after comparison with related molecules and with the predicted wavenumbers was used as the basis of a scaling of the original force field in order to reproduce as well as possible the experimental wavenumbers. With this purpose, a set of scale factors was calculated by a least‐squares procedure, leading to a final root mean square deviation of 12.0 cm −1 . Copyright © 2005 John Wiley & Sons, Ltd.