Raman, infrared spectra and theoretical calculations

NORMA L. ROBLES, EDGARDO H. CUTIN, CARLOS O. DELLA VEDOVA

JOURNAL OF MOLECULAR STRUCTURE

Elsevier

Año: 2005 p. 1 - 4

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 , FC(O)N=SCl2 , CF3- C(O)N=SF2 , NCN=SF2, CF3N=SCl2 and FSO2NSF2 , have been analyzed by infrared and Raman spectroscopy, by a joint analysis of gas electron diffraction (GED) and microwave spectroscopy  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 , 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