title: Vibrational frequencies and structural determinations of di-vinyl sulfone.
abstract: We present a detailed analysis of the structure and infrared spectra of di-vinyl sulfone. The vibrational frequencies of the di-vinyl sulfone molecule were analyzed using standard quantum chemical techniques. Frequencies were calculated at the MP2 and DFT levels of theory using the standard 6-311G* basis set. The structural transformation of the chemical agent bis(2-chloroehtyl) sulfide (HD, mustard gas) and the related symmetry to a previously study compounds [Spectrochim. Acta Part A 55 (1999) 121; Spectrochim. Acta Part A 57 (2001) 2417] makes the symmetry of the di-vinyl sulfone molecule an interesting candidate for study. The molecule exists normally in a C(2) configuration. High-energy forms of di-vinyl sulfone with C(S) and C(1) symmetries also exist.
authors.affiliation: US Army Edgewood Research Development and Engineering Center, Aberdeen Proving Grounds, Aberdeen, MD 21010-5423, USA. mwellzy@sbccom.apgea.army.mil
authors.forename: Michael W
authors.initials: MW
authors.lastname: Ellzy
authors.forename: James O
authors.initials: JO
authors.lastname: Jensen
authors.forename: Jack G
authors.initials: JG
authors.lastname: Kay
mesh_terms: D002244:Carbon / Q000737:chemistry; D008956:Models, Chemical; D008958:Models, Molecular; D013055:Spectrophotometry, Infrared / Q000379:methods*; D017550:Spectroscopy, Fourier Transform Infrared; D013450:Sulfones / Q000737:chemistry*; D013696:Temperature; D013816:Thermodynamics
chemical_list: D013450:Sulfones; C009873:divinyl sulfone; D002244:Carbon