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

Abstract

Trifluoromethanesulfonamide, CF 3SO 2NH 2, 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.