title: Vibrational analyses of vinylsulfonamide CH2CHSO2NH2.
abstract: The structure and conformational stability of vinylsulfonamide CH2CHSO2NH2 were investigated by DFT-B3LYP/6-311+G** and ab initio MP2/6-311+G** calculations. From the calculations the molecule was predicted to exist predominantly in the gauche-syn (vinyl group nearly eclipses one of the SO bonds and the NH2 and the SO2 moieties eclipse each other) conformation with the possibility of low abundance of the cis-syn and the gauche-anti forms. The asymmetric potential function for the internal rotation about CS bond was determined for the molecule. The vibrational frequencies were computed at DFT-B3LYP level for the gauche-syn conformer of the molecule and its d2(C2H3SO2ND2) and d3(C2D3SO2NH2) deuterated species. Normal coordinate calculations were then carried out and the potential energy distributions were calculated for the molecule.
authors.affiliation: Department of Chemistry, King Fahd University of Petroleum and Minerals (KFUPM), P.O. Box 125, Dhahran 31261, Saudi Arabia. hbadawi@kfupm.edu.sa
authors.forename: Hassan M
authors.initials: HM
authors.lastname: Badawi
mesh_terms: D008956:Models, Chemical; D015233:Models, Statistical; D008968:Molecular Conformation; D016011:Normal Distribution; D010100:Oxygen / Q000737:chemistry; D012984:Software; D013053:Spectrophotometry / Q000379:methods*; D013055:Spectrophotometry, Infrared / Q000379:methods; D013059:Spectrum Analysis, Raman; D013449:Sulfonamides / Q000737:chemistry*; D013455:Sulfur / Q000737:chemistry
chemical_list: D013449:Sulfonamides; D013455:Sulfur; D010100:Oxygen