Structure, stability, and generation of CH3CNS

Melinda Krebsz, Balázs Hajgató, Gábor Bazsó, György Tarczay, Tibor Pasinszki

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Abstract

The unstable acetonitrile N-sulfide molecule CH3CNS has been photolytically generated in inert solid argon matrix from 3,4-dimethyl-1,2,5- thiadiazole by 254-nm UV irradiation, and studied by ultraviolet spectroscopy and mid-infrared spectroscopy. The molecule is stable in the matrix to 254-nm UV irradiation, but decomposes to CH3CN and a sulfur atom when broad-band UV irradiation is used. Chemiluminescence due to S2 formation from triplet sulfur atoms was detected on warming the matrix to ∼20-25K. The ground-state structure and potential uni- and bimolecular reactions of CH3CNS are investigated using B3LYP, CCSD(T), and MR-AQCC quantum-chemical methods. CH3CNS is demonstrated to be stable under isolated conditions at room temperature, i.e. in the dilute gas phase or in an inert solid matrix, but unstable owing to bimolecular reactions, i.e. in the condensed phase.

Original languageEnglish
Pages (from-to)1686-1693
Number of pages8
JournalAustralian Journal of Chemistry
Volume63
Issue number12
DOIs
Publication statusPublished - Dec 20 2010

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ASJC Scopus subject areas

  • Chemistry(all)

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