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- W4223957788 abstract "Two new sulfinyl radicals, CHF2SO˙ and CH2FSO˙, have been generated in the gas phase through homolytic cleavage of the weak S-S bonds in disulfane oxides CHF2S(O)SCF3 and CH2FS(O)SCF3 by high-vacuum flash pyrolysis (HVFP) at ca. 500 °C. The IR spectroscopy characterization of the two fluoromethylsulfinyl radicals in solid N2 (10 K), Ar (10 K), and Ne (3 K) matrices reveals the presence of two conformers for CHF2SO˙ (gauche and cis) and one conformer for CH2FSO˙ (gauche). Upon 266 nm laser irradiation, these radicals undergo both isomerization and decomposition in the matrices. In addition to the dominant formation of the elusive oxathiyl radicals CHF2OS˙ (gauche and cis) and CH2FOS˙ (gauche) via 1,2-alkyl migration, two higher-energy carbon-centered radicals ˙CF2SOH and ˙CHFSOH bearing similar molecular structures to hydroperoxyalkyl radicals (˙QOOH) form via intramolecular 1,3-hydrogen shift in the two sulfinyl radicals. Additionally, the involvement of 1,3-hydrogen shift in CHF2OS˙ and CH2FOS˙ is also indicated by the observation of the fragmentation species. The identification of these radicals by matrix-isolation IR and UV-vis spectroscopy is aided by the quantum chemical calculations at the B3LYP/6-311++G(3df,3pd) level of theory. The stability of the isomers of the two sulfinyl radicals CHF2SO˙ and CH2FSO˙ has been discussed according to the experimental observations and also based on the CCSD(T)-F12a/aug-cc-pVTZ//B3LYP/6-311++G(3df,3pd) calculated energy profiles." @default.
- W4223957788 created "2022-04-19" @default.
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- W4223957788 date "2022-01-01" @default.
- W4223957788 modified "2023-10-18" @default.
- W4223957788 title "Fluoromethylsulfinyl radicals: spectroscopic characterization and photoisomerization <i>via</i> intramolecular hydrogen shift" @default.
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- W4223957788 doi "https://doi.org/10.1039/d1cp05556a" @default.
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