Structure, stability, and generation of CH3CNS

Melinda Krebsz, Balázs Hajgató, Gábor Bazsó, G. Tarczay, T. Pasinszki

Research output: Contribution to journalArticle

15 Citations (Scopus)

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 - 2010

Fingerprint

Irradiation
Sulfur
Thiadiazoles
Atoms
Molecules
Chemiluminescence
Argon
Sulfides
Ultraviolet spectroscopy
Ground state
Infrared spectroscopy
Gases
Temperature
acetonitrile

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Structure, stability, and generation of CH3CNS. / Krebsz, Melinda; Hajgató, Balázs; Bazsó, Gábor; Tarczay, G.; Pasinszki, T.

In: Australian Journal of Chemistry, Vol. 63, No. 12, 2010, p. 1686-1693.

Research output: Contribution to journalArticle

Krebsz, Melinda ; Hajgató, Balázs ; Bazsó, Gábor ; Tarczay, G. ; Pasinszki, T. / Structure, stability, and generation of CH3CNS. In: Australian Journal of Chemistry. 2010 ; Vol. 63, No. 12. pp. 1686-1693.
@article{4632234d9b17430b946b5fec4fbd7ef4,
title = "Structure, stability, and generation of CH3CNS",
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.",
author = "Melinda Krebsz and Bal{\'a}zs Hajgat{\'o} and G{\'a}bor Bazs{\'o} and G. Tarczay and T. Pasinszki",
year = "2010",
doi = "10.1071/CH10303",
language = "English",
volume = "63",
pages = "1686--1693",
journal = "Australian Journal of Chemistry",
issn = "0004-9425",
publisher = "CSIRO",
number = "12",

}

TY - JOUR

T1 - Structure, stability, and generation of CH3CNS

AU - Krebsz, Melinda

AU - Hajgató, Balázs

AU - Bazsó, Gábor

AU - Tarczay, G.

AU - Pasinszki, T.

PY - 2010

Y1 - 2010

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=78650111386&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=78650111386&partnerID=8YFLogxK

U2 - 10.1071/CH10303

DO - 10.1071/CH10303

M3 - Article

AN - SCOPUS:78650111386

VL - 63

SP - 1686

EP - 1693

JO - Australian Journal of Chemistry

JF - Australian Journal of Chemistry

SN - 0004-9425

IS - 12

ER -