THEORETICAL INVESTIGATIONS OF THE MOLECULAR AND VIBRATIONAL STRUCTUREOF DIVINYL SULFONE

Ab initio molecular orbital calculations were performed at the SCF and MBPT(2) levels in order to determine the molecular and vibrational st ructure of divinyl sulfone, and the interactions determining its geome tric preferences. Vibrational frequency analysis was used to correlate published infrared and Raman frequency results in terms of isomeric s tability. Electronic structure calculations point to the C2 isomer bei ng the more stable, with a stabilization energy of about 0.5 kcal mol- 1 over the C(S) form. The C1 conformation lies considerably higher in energy, and lacks the essential electrostatic stabilization found in t he C2 and C(S) structures.