Spectroscopic studies of trifluoromethanesulfonyl azide, CF3SO2N3

ROSA M. S. ÁLVAREZ; EDGARDO H. CUTÍN; ROSANA M. ROMANO; HANS-GEORG MACK; CARLOS O. DELLA VÉDOVA

SPECTROCHIMICA ACTA A: MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Año: 1998 vol. 54 p. 605 - 615

0584-8539

The FTIR spectra of the vapour and the Raman spectra of the liquid were obtained for trifluoromethanesulfonyl azide, CF3SO2N3. Vibrational assignments were made for all fundamentals but one of the torsional vibrations, the SO2 rocking mode, and the two CF3 deformations. A subsequent normal coordinate analysis was performed. The observed features and the evaluation of the band contours appearing in the FTIR spectrum of the vapour can be interpreted in terms of the existence of only one conformation belonging to the C1 symmetry point group. This was also deduced from preliminary results of a gas electron diffraction analysis. Theoretical calculations (HF:6-31G*, MP2:6-31G*, BPW91:6-31G*, B3PW91:6-31G* and B3PW91:6-311G*) were performed both in order to study the conformational properties of CF3SO2N3 and in order to calculate the vibrational frequencies.3SO2N3. Vibrational assignments were made for all fundamentals but one of the torsional vibrations, the SO2 rocking mode, and the two CF3 deformations. A subsequent normal coordinate analysis was performed. The observed features and the evaluation of the band contours appearing in the FTIR spectrum of the vapour can be interpreted in terms of the existence of only one conformation belonging to the C1 symmetry point group. This was also deduced from preliminary results of a gas electron diffraction analysis. Theoretical calculations (HF:6-31G*, MP2:6-31G*, BPW91:6-31G*, B3PW91:6-31G* and B3PW91:6-311G*) were performed both in order to study the conformational properties of CF3SO2N3 and in order to calculate the vibrational frequencies.2 rocking mode, and the two CF3 deformations. A subsequent normal coordinate analysis was performed. The observed features and the evaluation of the band contours appearing in the FTIR spectrum of the vapour can be interpreted in terms of the existence of only one conformation belonging to the C1 symmetry point group. This was also deduced from preliminary results of a gas electron diffraction analysis. Theoretical calculations (HF:6-31G*, MP2:6-31G*, BPW91:6-31G*, B3PW91:6-31G* and B3PW91:6-311G*) were performed both in order to study the conformational properties of CF3SO2N3 and in order to calculate the vibrational frequencies.C1 symmetry point group. This was also deduced from preliminary results of a gas electron diffraction analysis. Theoretical calculations (HF:6-31G*, MP2:6-31G*, BPW91:6-31G*, B3PW91:6-31G* and B3PW91:6-311G*) were performed both in order to study the conformational properties of CF3SO2N3 and in order to calculate the vibrational frequencies.:6-31G*, MP2:6-31G*, BPW91:6-31G*, B3PW91:6-31G* and B3PW91:6-311G*) were performed both in order to study the conformational properties of CF3SO2N3 and in order to calculate the vibrational frequencies.:6-31G*, BPW91:6-31G*, B3PW91:6-31G* and B3PW91:6-311G*) were performed both in order to study the conformational properties of CF3SO2N3 and in order to calculate the vibrational frequencies.3SO2N3 and in order to calculate the vibrational frequencies.