The conformation of alkyl sulfoxides

Abstract

Parameters for sulfoxides used in force field MM1 were modified to be incorporated into force field MM2. The conformations of ten alkyl sulfoxides were then calculated using MM2 with these new parameters. The alkyl groups used were methyl, ethyl, isopropyl, and t -butyl. It was found that of the many possible conformations for these compounds, only one or two stable conformers exist, and that the number of these conformers agrees with the number of reported S[bond]O stretching frequencies in almost every case. No apparent correlation between the vibration frequency and the molecular structure was found.