Vibrational spectra and theoretical calculations of N-(trifluoromethyl)-iminosulphur dichloride, CF3N=SCl2

ROSA M. S. ÁLVAREZ; EDGARDO H. CUTÍN; ROSANA M. ROMANO; CARLOS O. DELLA VÉDOVA

SPECTROCHIMICA ACTA A: MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Año: 1999 vol. 55 p. 2615 - 2622

0584-8539

The Raman spectrum of liquid N-(trifluoromethyl)iminosulphur dichloride, CF3NSCl2 and the infrared spectrum of its vapour phase were recorded. The observed features were consistent with the existence of only one conformer with Cs symmetry, as derived by the reported electron-diffraction analysis. Theoretical vibrational spectra were also determined using ab initio and Density Functional Theory (DFT) calculations at different levels of approximation. For all except one of the torsional modes, experimental wavenumbers were obtained. A subsequent normal coordinate analysis was performed using a torsional wavenumber calculated by theoretical methods.N-(trifluoromethyl)iminosulphur dichloride, CF3NSCl2 and the infrared spectrum of its vapour phase were recorded. The observed features were consistent with the existence of only one conformer with Cs symmetry, as derived by the reported electron-diffraction analysis. Theoretical vibrational spectra were also determined using ab initio and Density Functional Theory (DFT) calculations at different levels of approximation. For all except one of the torsional modes, experimental wavenumbers were obtained. A subsequent normal coordinate analysis was performed using a torsional wavenumber calculated by theoretical methods.