INFRARED AND RAMAN-SPECTRA AND AB-INITIO CALCULATIONS FOR NORMAL AND DEUTERATED TRIFLUOROMETHANESULFONAMIDE

Authors
FERNANDEZ LE BENALTABEF A FANTONI AC VARETTI EL
Citation
Le. Fernandez et al., INFRARED AND RAMAN-SPECTRA AND AB-INITIO CALCULATIONS FOR NORMAL AND DEUTERATED TRIFLUOROMETHANESULFONAMIDE, SPECT ACT A, 53(2), 1997, pp. 189-197
Citations number
23
Categorie Soggetti
Spectroscopy
Journal title
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY → ACNP
ISSN journal
13861425
Volume
53
Issue
2
Year of publication
1997
Pages
189 - 197
Database
ISI
SICI code
1386-1425(1997)53:2<189:IARAAC>2.0.ZU;2-G
Abstract
Trifluoromethanesulfonamide, CF3SO2NH2, was studied as a polycrystalli ne substance in its normal and deuterated forms using infrared and Ram an techniques in the range 4000-50 cm(-1). Ab initio calculations allo wed the determination of the geometrical parameters of the molecule, a nd of the corresponding force field and normal modes of vibration. Suc h theoretical results served as a basis for an assignment of the spect ral features. (C) 1997 Elsevier Science B.V.