Vibrational spectra of trifluoromethylsulphenyl cyanide, CF₃SCN

Abstract

The infrared spectra of trifluoromethylsulphenyl cyanide, CF,SCN, in the vapour phase and the Raman spectrum of the liquid were obtained and interpreted in terms of C, symmetry. Assignment of 14 of the 15 fundamental vibrations is carried out. The valence force constants were calculated by a stepwise coupling method for the A' species. These values compare favourably with results from previous calculations on related compounds.

Conformational Behavior of CH3OC(O)SX (X = CN and SCN) Pseudohalide Congeners. A Combined Experimental and Theoretical Study

“…The structure of the title disulfide compound can be understood as formed by disulfide and thiocyanate groups. So, one of the characteristic mode of vibration of this type of compounds corresponds to a band with medium intensity located at 2158 cm −1 , assigned to the ν(SCN) stretching mode in the IR spectrum, with its counterpart in the Raman spectrum as the most intense signal, also centered at 2158 cm −1 , in agreement with related species. , The most intense liquid-phase IR band at 1148 cm −1 is assigned to the antisymmetric stretching mode of the CH 3 OC group, ,, and the stretching mode ν(SCN) is assigned to a medium intensity band in the IR at 666 cm −1 (668 cm −1 in Raman) . It is well-known that the ν(SS) stretching mode is usually observed in the Raman spectrum and can be used to characterize disulfide containing compounds.…”

“…50,51 The most intense liquid-phase IR band at 1148 cm -1 is assigned to the antisymmetric stretching mode of the CH 3 sOsC group, 19,27,52 and the stretching mode ν(SsCN) is assigned to a medium intensity band in the IR at 666 cm -1 (668 cm -1 in Raman). 53 It is well-known that the ν(SsS) stretching mode is usually observed in the Raman spectrum and can be used to characterize disulfide containing compounds. For CH 3 OC(O)SSCN the medium intensity signal appearing at 526 cm -1 is assigned to ν(SsS), in agreement with reported values for other disulfide compounds.…”

Vibrational spectra andab initio calculations on trichloromethanesulphenyl cyanide, CCl3SCN

“…4 The B3PW91/6-31G Ł method results in a value of 702 cm 1 for this mode. 4 The B3PW91/6-31G Ł method results in a value of 702 cm 1 for this mode.…”

“…4 The theoretical wavenumber for this mode (B3PW91/6-31G Ł ) is 2291 cm 1 (see Table 1). The same mode appears at 2184 and 2189 cm 1 , respectively, in the case of CF 3 SCN.…”

“…4 The S-CCl 3 stretching band is assumed to be the intense polarized Raman band at 421 cm 1 . The Raman band at 298 cm 1 should correspond to the A 00 mode according to the assignment for CF 3 SCN.…”