Raman and Infrared Spectra and Quantum Chemical Calculations for Trichlorophosphoranylidenesulfamoyl Chloride, CISO2N=PCI3

✍ Scribed by áglvarez, R. M. S. ;Cutin, E. H. ;Mack, H.-G. ;Della Védova, C. O.

• Book ID: 101816700
• Publisher: Wiley (John Wiley & Sons)
• Year: 1997
• Tongue: English
• Weight: 397 KB
• Volume: 130
• Category: Article
• ISSN: 0009-2940
• DOI: 10.1002/cber.19971300817

✦ Synopsis

Abstract

Raman (3500‐50 cm^−l^) and infrared (4000‐400 cm^−l^) spectra of the title compound, ClSO~2~NPCl~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^*^).