VIBRATIONAL FREQUENCIES AND STRUCTURAL DETERMINATIONS OF DI-VINYL SULFONE

Author Institution: Aberdeen Proving Grounds; U.S. Army Chemical Biological Center, Aberdeen Proving Grounds; U.S. Army Chemical Biological Center, Drexel UniversityWe present a detailed analysis of the structure and infrared spectra of di-vinyl sulfone. The vibrational frequencies of the divinyl sulfone molecule were analyzed using standard quantum chemical techniques and compared with recent experimental measurements. Frequencies were calculated at the MP2 and DFT (B3LYP) levels of theory using standard $6-311G^{*}$ basis set. The molecule exists normally in a C2 configuration. High-energy forms of divinyl sulfone with CS and Cl symmetries also exist. Spectra, structure, and thermodynamics of all three forms of di-vinyl sulfone are presented in detail