Vibrational and theoretical studies of N-(fluorosulfonyl)imidosulfurous difluoride, FSO2N=SF2

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 58; no. 1; pp. 149 - 159
• Main Authors: Alvarez, R M S, Cutin, E H, Della Védova, C O
• Format: Journal Article
• Language: English
• Published: England 01.01.2002
• Subjects: Electrons; Fluorides - chemistry; Models, Molecular; Nitrogen - chemistry; Spectroscopy, Fourier Transform Infrared - methods; Spectrum Analysis, Raman - methods; Sulfur - chemistry; Temperature
• ISSN: 1386-1425
• DOI: 10.1016/S1386-1425(01)00510-8

The Raman spectrum of liquid N-(fluorosulfonyl)imidosulfurous difluoride FSO2N = SF2 and the IR spectrum of its vapour phase were recorded. The observed features in combination with the theoretical studies indicate the existence at room temperature of only one conformer. In accord with previous results obtained by electron-diffraction analysis, this single conformer possesses C1 symmetry in which the SF2 group is oriented syn with respect to the N-S single bond. 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.