Molecular Mechanics (MM3) calculations on sulfides

Abstract

Abstract The structures of eleven sulfide compounds including methanethiol, ethanethiol, dimethyl sulfide, ethyl methyl sulfide, di‐ tert ‐butyl sulfide, thiacyclopentane, thiacyclobutane, 5‐thiabicyclo [2.1.1] hexane and 7‐thiabicyclo [2.2.1] heptane have been calculated to agree with experimental data, along with the vibrational spectra of the first three of these. The heats of formation of 24 sulfides (including mercaptans) have also been calculated to agree with experimental data. In general, the force field for sulfides seems to be similar in accuracy with that for hydrocarbons.