Raman, infrared spectra and theoretical calculations of trifluoromethyliminosulfur difluoride, CF3N=SF2.

N.L. ROBLES, E.H. CUTIN, C.O. DELLA VÉDOVA

JOURNAL OF MOLECULAR STRUCTURE

ELSEVIER

Lugar: Amsterdam; Año: 2006 vol. 784 p. 265 - 268

0022-2860

In the last years our group has been interested in the vibrational analysis of sulfur–nitrogen compounds, particularly those containing the N=SX2 (X=Cl, F) moiety. Thus the configurational and structural properties of FC(O)N=SF2 [1,2], FC(O)N=SCl2 [3], CF3C(O)N=SF2 [4], NCN=SF2 [5], CF3N=SCl2 [6,7] and FSO2N=SF2 [8], have been analyzed by infrared and Raman spectroscopy, by a joint analysis of gas electron diffraction (GED) and microwave spectroscopy [9] and by quantum chemical calculations at different levels of theory. An assignment of the gas IR spectrum was reported by Griffiths and Sturman in 1969 [10], now we present an improved vibrational analysis of CF3N=SF2 based on both the vibrational spectra, IR (gas) and Raman(liquid) spectra, and with quantum chemical calculations.