Molecular Vibrations, Conformational Analyses, and Force Fields of Normal and Monodeuterated (Methylthio)methanethiol

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概要

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• (Methylthio)methanethiol, CH<SUB>3</SUB>SCH<SUB>2</SUB>SH, and (methylthio)methanethiol-<I>d</I><SUB>1</SUB>, CH<SUB>3</SUB>SCH<SUB>2</SUB>SD, were prepared, and their infrared spectra were obtained in the gaseous, liquid, and solid states. The obtained spectra have been assigned. The frequency shifts by D-substitution, gaseous-liquid transition, and liquid-solid transition have also been discussed. The normal coordinates of these thiols have been treated by a modified Urey-Bradley force field. The force constants used in the computation have been transferred from those previously reported, but we adjusted them to produce the experimental wave numbers. The calculated wave numbers correspond well with those observed. The stable molecular conformations of the normal and deuterated species have been determined by the aid of the normal coordinate treatment. In the gaseous and liquid states, at least three to four forms from among TT, TG, GT, GG, and GG′ have been confirmed to exist. In the solid state, though, CH<SUB>3</SUB>SCH<SUB>2</SUB>SH or GH<SUB>3</SUB>SCH<SUB>2</SUB>SD exists in only one form: GG.

• 公益社団法人 日本化学会の論文

著者

• Murata Hiromu

  Department of Chemistry, Faculty of Science, Hiroshima University

• Ohsaku Masaru

  Department of Chemistry, Faculty of Science, Hiroshima University

• Shiro Yuji

  Shinonome Branch School, Faculty of Education, Hiroshima University

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