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Title: Structure, Stability, and Generation of CH3CNS
Authors: Krebsz, Melinda
HAJGATO, Balazs 
Bazso, Gabor
Tarczay, Gyoergy
Pasinszki, Tibor
Issue Date: 2010
Source: AUSTRALIAN JOURNAL OF CHEMISTRY, 63(12). p. 1686-1693
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 S-2 formation from triplet sulfur atoms was detected on warming the matrix to similar to 20-25 K. 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.
Notes: Tarczay, G (reprint author),[Krebsz, Melinda; Bazso, Gabor; Tarczay, Gyoergy; Pasinszki, Tibor] Eotvos Lorand Univ, Inst Chem, H-1518 Budapest 112, Hungary. [Hajgato, Balazs] Hasselt Univ, Dept Chem, Res Grp Theoret Chem & Mol Modelling, B-3590 Diepenbeek, Belgium.;
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ISSN: 0004-9425
e-ISSN: 1445-0038
DOI: 10.1071/CH10303
ISI #: 000285007800013
Category: A1
Type: Journal Contribution
Validations: ecoom 2011
Appears in Collections:Research publications

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