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Raman and Infrared Spectra and Quantum Chemical Calculations for Trichlorophosphoranylidenesulfamoyl Chloride, CISO 2 N=PCI 3
Author(s) -
áglvarez R. M. S.,
Cutin E. H.,
Mack H.G.,
Della Védova C. O.
Publication year - 1997
Publication title -
chemische berichte
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 0009-2940
DOI - 10.1002/cber.19971300817
Subject(s) - chemistry , raman spectroscopy , infrared , infrared spectroscopy , ab initio , quantum chemical , ab initio quantum chemistry methods , density functional theory , spectral line , chloride , analytical chemistry (journal) , phase (matter) , computational chemistry , molecular physics , molecule , organic chemistry , optics , quantum mechanics , physics
Raman (3500‐50 cm −l ) and infrared (4000‐400 cm −l ) spectra of the title compound, ClSO 2 NPCl 3 , were recorded for the solid and liquid phase. Additionally, the Raman spectrum of the compound dissolved in CCl 4 was obtained and qualitative depolarization values were determined. The spectra of the liquid and solid phase were interpreted in terms of the existence of only one conformation possessing C 1 symmetry, as predicted by quantum chemical calculations. A complete vibrational assignment is proposed based on the relative intensities, on group frequencies along with support from the normal coordinate analysis. The experimental fundamental vibrational modes are compared to those obtained from theoretical approaches employing the ab initio MP2/6‐31G * method and a density functional approximation (B3PW91/6‐31G * ).