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Spectroscopic studies of sulphur dichloride (chlorosulphonyl) imide (ClSO 2 N=SCl 2 )
Author(s) -
Álvarez R. M. S.,
Cutín E. H.,
Romano R. M.,
Mack H.G.,
Della Védova C. O.
Publication year - 1998
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/(sici)1097-4555(199804)29:4<257::aid-jrs232>3.0.co;2-f
Subject(s) - raman spectroscopy , chemistry , imide , ab initio , basis set , ab initio quantum chemistry methods , infrared , density functional theory , computational chemistry , wavenumber , infrared spectroscopy , analytical chemistry (journal) , molecule , organic chemistry , physics , optics
Sulphur dichloride (chlorosulphonyl) imide, ClSO 2 N=SCl 2 was prepared by reaction of ClSO 2 NH 2 with SOCl 2 . 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 C 1 symmetry as deduced by ab initio and density functional theory calculations using 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 methods. © 1998 John Wiley & Sons, Ltd.