Spectroscopic studies of sulfur dichloride (chlorosulfonyl) imide (ClSO2N=SCl2)

ROSA M. S. ÁLVAREZ; EDGARDO H. CUTÍN; ROSANA M. ROMANO; HANS-GEORG MACK

JOURNAL OF RAMAN SPECTROSCOPY

Año: 1998 vol. 29 p. 257 - 261

0377-0486

Sulphur dichloride (chlorosulphonyl) imide, was prepared by reaction of with ClSO2NxSCl2 ClSO2NH2 SOCl2 . The liquid Raman (3500–50 cm.1) and liquid infrared (4000–400 cm.1) spectra were recorded. Additionally, qualitative depolarization values were obtained for the most intense Raman bands. The vibrational spectra were interpreted on the basis of symmetry as deduced by ab initio and density functional theory calculations using C12NxSCl2 ClSO2NH2 SOCl2 . The liquid Raman (3500–50 cm.1) and liquid infrared (4000–400 cm.1) spectra were recorded. Additionally, qualitative depolarization values were obtained for the most intense Raman bands. The vibrational spectra were interpreted on the basis of symmetry as deduced by ab initio and density functional theory calculations using C1–50 cm.1) and liquid infrared (4000–400 cm.1) spectra were recorded. Additionally, qualitative depolarization values were obtained for the most intense Raman bands. The vibrational spectra were interpreted on the basis of symmetry as deduced by ab initio and density functional theory calculations using C1ab initio and density functional theory calculations using C1 HF/6–31G* and BPW91/6–31G* approximations. A theoretical ab initio vibrational spectrum was also derived using the same basis set. For all except one of the torsional modes, experimental wavenumbers were recorded. A subsequent normal coordinate analysis was performed using a torsional wavenumber calculated by ab initio/6–31G* and BPW91/6–31G* approximations. A theoretical ab initio vibrational spectrum was also derived using the same basis set. For all except one of the torsional modes, experimental wavenumbers were recorded. A subsequent normal coordinate analysis was performed using a torsional wavenumber calculated by ab initioab initio methods.