Infrared and Raman spectra and ab initio calculations for normal and deuterated trifluoromethanesulphonamide

L. E. FERNÁNDEZ; A. BEN ALTABEF; A. C. FANTONI; E. L. VARETTI

SPECTROCHIMICA ACTA A: MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

ELSEVIER

Año: 1997 vol. 53A p. 189 - 197

0584-8539

Trifluoromethanesulfonamide, CF3SO2NH2, was studied as a polycrystalline substance in its normal and deuterated forms using infrared and Raman techniques in the range 4000-50 cm -1. Ab initio calculations allowed the determination of the geometrical parameters of the molecule, and of the corresponding force field and normal modes of vibration. Such theoretical results served as a basis for an assignment of the spectral features. © 1997 Elsevier Science B.V. All rights reserved. forms using infrared and Raman techniques in the range 4000-50 cm -1. Ab initio calculations allowed the determination of the geometrical parameters of the molecule, and of the corresponding force field and normal modes of vibration. Such theoretical results served as a basis for an assignment of the spectral features. © 1997 Elsevier Science B.V. All rights reserved. forms using infrared and Raman techniques in the range 4000-50 cm -1. Ab initio calculations allowed the determination of the geometrical parameters of the molecule, and of the corresponding force field and normal modes of vibration. Such theoretical results served as a basis for an assignment of the spectral features. © 1997 Elsevier Science B.V. All rights reserved. forms using infrared and Raman techniques in the range 4000-50 cm -1. Ab initio calculations allowed the determination of the geometrical parameters of the molecule, and of the corresponding force field and normal modes of vibration. Such theoretical results served as a basis for an assignment of the spectral features. © 1997 Elsevier Science B.V. All rights reserved. forms using infrared and Raman techniques in the range 4000-50 cm -1. Ab initio calculations allowed the determination of the geometrical parameters of the molecule, and of the corresponding force field and normal modes of vibration. Such theoretical results served as a basis for an assignment of the spectral features. © 1997 Elsevier Science B.V. All rights reserved. CF3SO2NH2, was studied as a polycrystalline substance in its normal and deuterated forms using infrared and Raman techniques in the range 4000-50 cm -1. Ab initio calculations allowed the determination of the geometrical parameters of the molecule, and of the corresponding force field and normal modes of vibration. Such theoretical results served as a basis for an assignment of the spectral features. © 1997 Elsevier Science B.V. All rights reserved. Keywords: Ab initio calculations; CF3SO2NH2; Infrared spectrum; Raman spectrum; TrifluoromethanesulfonamideAb initio calculations; CF3SO2NH2; Infrared spectrum; Raman spectrum; Trifluoromethanesulfonamide