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Vibrational analyses of sulfamoyl halides NH2SO2X (X is F, Cl and Br)

Authors
Journal
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
1386-1425
Publisher
Elsevier
Publication Date
Volume
65
Issue
2
Identifiers
DOI: 10.1016/j.saa.2005.10.056
Keywords
  • Dft And Ab Initio Calculations
  • Normal Coordinate Analyses
  • Vibrational Assignments And Spectra
  • Sulfamoyl Fluoride
  • Sulfamoyl Chloride
  • Sulfamoyl Bromide

Abstract

Abstract The structural stability of sulfamoyl halides NH 2–SO 2X (X is F, Cl and Br) were investigated by DFT-B3LYP/6-311 + G** and ab initio MP2/6-311 + G** calculations. From the calculations the molecules were predicted to exist only in the anti (X S bond is anti with respect to nitrogen lone pair) conformation with the possibility of very low abundance of the syn (SO 2 and NH 2 groups eclipse each other) form of only the fluoride. The equilibrium constant for the syn ⇔ anti conformational conversion of sulfamoyl fluoride was calculated to be 0.0172 that corresponds to an equilibrium mixture of about 2% syn and 98% anti at 298.15 K. The vibrational frequencies were computed at DFT-B3LYP level for the stable anti conformer of the d 0 and d 2 (ND 2–SO 2X) deuterated species of the three molecules. Normal coordinate calculations were then carried out and the potential energy distributions were calculated for the molecules.

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