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

G. Keresztury, S. Holly, G. Besenyei, J. Varga, Aiying Wang, J. R. Durig

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

Original languageEnglish
Pages (from-to)2007-2017
Number of pages11
JournalSpectrochimica Acta - Part A Molecular Spectroscopy
Volume49
Issue number13-14
DOIs
Publication statusPublished - Jan 1 1993

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ASJC Scopus subject areas

  • Engineering(all)

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