Infrared and Raman spectra of ethyl trifluoromethanesulfonate, CF3SO2OCH2CH3. An experimental and theoretical study

The infrared spectra of CF3SO2OCH2CH3 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...

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Veröffentlicht in:	Journal of Raman spectroscopy 2005-05, Vol.36 (5), p.427-434
Hauptverfasser:	Tuttolomondo, M. E., Navarro, A., Varetti, E. L., Ben Altabef, A.
Format:	Artikel
Sprache:	eng
Schlagworte:	ab initio calculations density functional theory Deviation ethyl trifluoromethanesulfonate Infrared Least squares method Liquids Mathematical analysis Quantum chemistry Spectra vibrational spectra Wavenumber
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container_end_page	434
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container_title	Journal of Raman spectroscopy
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creator	Tuttolomondo, M. E. Navarro, A. Varetti, E. L. Ben Altabef, A.
description	The infrared spectra of CF3SO2OCH2CH3 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.
doi_str_mv	10.1002/jrs.1316
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subjects	ab initio calculations density functional theory Deviation ethyl trifluoromethanesulfonate Infrared Least squares method Liquids Mathematical analysis Quantum chemistry Spectra vibrational spectra Wavenumber
title	Infrared and Raman spectra of ethyl trifluoromethanesulfonate, CF3SO2OCH2CH3. An experimental and theoretical study
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