Please use this identifier to cite or link to this item:
http://hdl.handle.net/1942/11495
Title: | Structure, Stability, and Generation of CH3CNS | Authors: | Krebsz, Melinda HAJGATO, Balazs Bazso, Gabor Tarczay, Gyoergy Pasinszki, Tibor |
Issue Date: | 2010 | Publisher: | CSIRO PUBLISHING | 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. tarczay@chem.elte.hu; pasinszki@chem.elte.hu | Document URI: | http://hdl.handle.net/1942/11495 | 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 |
Show full item record
SCOPUSTM
Citations
15
checked on Sep 5, 2020
WEB OF SCIENCETM
Citations
16
checked on Sep 28, 2024
Page view(s)
92
checked on Jun 28, 2023
Google ScholarTM
Check
Altmetric
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.