Parent Thioketene S‐Oxide H 2 CCSO: Gas‐Phase Generation, Structure, and Bonding Analysis | Zendy

Wu Zhuang | Zendy; Xu Jian | Zendy; Sokolenko Liubov | Zendy; Yagupolskii Yurii L. | Zendy; Feng Ruijuan | Zendy; Liu Qian | Zendy; Lu Yan | Zendy; Zhao Lili | Zendy; Fernández Israel | Zendy; Frenking Gernot | Zendy; Trabelsi Tarek | Zendy; Francisco Joseph S. | Zendy; Zeng Xiaoqing | Zendy

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Parent Thioketene S‐Oxide H 2 CCSO: Gas‐Phase Generation, Structure, and Bonding Analysis

Author(s) -

Wu Zhuang,

Xu Jian,

Sokolenko Liubov,

Yagupolskii Yurii L.,

Feng Ruijuan,

Liu Qian,

Lu Yan,

Zhao Lili,

Fernández Israel,

Frenking Gernot,

Trabelsi Tarek,

Francisco Joseph S.,

Zeng Xiaoqing

Publication year - 2017

Publication title -

chemistry – a european journal

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.687

H-Index - 242

eISSN - 1521-3765

pISSN - 0947-6539

DOI - 10.1002/chem.201703161

Subject(s) - flash vacuum pyrolysis , conformational isomerism , sulfoxide , gas phase , chemistry , oxide , pyrolysis , crystallography , photochemistry , molecule , organic chemistry

The parent thioketene S ‐oxide H 2 CCSO has been generated in the gas phase through flash vacuum pyrolysis (ca. 1000 K) of vinyl sulfoxide H 2 CC(Br)−S(O)CF 3 via the intermediacy of a novel vinyl sulfinyl radical H 2 C=C(Br)−SO ( syn and anti conformers). Upon irradiation at 266 nm, H 2 CCSO decomposes into HCCH/SO and H 2 CS/CO in cryogenic Ar matrix. Whereas, visible‐light irradiations result in syn ↔ anti conformational interconversion in H 2 C=C(Br)−SO. The molecular structures of H 2 CCSO and isomers are computationally studied at the CCSD(T)‐F12/VTZ‐F12 level of theory, and the bonding properties of H 2 CCSO are analyzed with the EDA‐NOCV method at the M06‐2X/TZ2P level.

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