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Parent Thioketene S-Oxide H2CCSO: Gas-Phase Generation, Structure, and Bonding Analysis.
- Source :
- Chemistry - A European Journal; 11/21/2017, Vol. 23 Issue 65, p16566-16573, 8p
- Publication Year :
- 2017
-
Abstract
- The parent thioketene S-oxide H<subscript>2</subscript>CCSO has been generated in the gas phase through flash vacuum pyrolysis (ca. 1000 K) of vinyl sulfoxide H<subscript>2</subscript>CC(Br)−S(O)CF<subscript>3</subscript> via the intermediacy of a novel vinyl sulfinyl radical H<subscript>2</subscript>C=C(Br)−SO ( syn and anti conformers). Upon irradiation at 266 nm, H<subscript>2</subscript>CCSO decomposes into HCCH/SO and H<subscript>2</subscript>CS/CO in cryogenic Ar matrix. Whereas, visible-light irradiations result in syn↔ anti conformational interconversion in H<subscript>2</subscript>C=C(Br)−SO. The molecular structures of H<subscript>2</subscript>CCSO and isomers are computationally studied at the CCSD(T)-F12/VTZ-F12 level of theory, and the bonding properties of H<subscript>2</subscript>CCSO are analyzed with the EDA-NOCV method at the M06-2X/TZ2P level. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 09476539
- Volume :
- 23
- Issue :
- 65
- Database :
- Complementary Index
- Journal :
- Chemistry - A European Journal
- Publication Type :
- Academic Journal
- Accession number :
- 126335681
- Full Text :
- https://doi.org/10.1002/chem.201703161