Vibrational spectra of monothiocarbamates-II. IR and Raman spectra, vibrational assignment, conformational analysis and ab initio calculations of S-methyl-N, N-dimethylthiocarbamate

摘要: Abstract The IR (3200–30 cm−1) spectra have been recorded for S-methyl-N,N-dimefhylthiocarbamate, (CH3)2NC(O)SCH3, and its isotopomers, S-d3, N-d6 N-d9, the gas liquid. Additionally, Raman (3200–10 solid liquid, with qualitative depolarization ratios, obtained all isotopes. These data are interpreted on basis that s-cis conformer (the S-methyl group oriented eis to carbonyl group) Cs symmetry is only form existing in three phases this molecule. A complete vibrational assignment proposed -d0 molecule facilitated by availability of spectral five different isotopomers. normal coordinate analysis has carried out utilizing ab initio calculations 3–21G* set. potential energy distributions calculated frequencies allowed a clarification some corresponding results from experiment. Structural optimizations surface scan also compared previous studies as well similar molecules.