Unveiling CF3SOCH3: synthesis, spectroscopic characterization, and conformational behavior of S-(trifluoromethyl)-O-(methyl) thioperoxide

IF 2.5 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

New Journal of Chemistry Pub Date : 2025-09-09 DOI:10.1039/D5NJ03169A

M. Cuaquira Reina, E. Espitia Cogollo, M. F. Erben, Sonia E. Ulic, Helmut Beckers, Helge Willner and Carlos O. Della Védova

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Abstract

The elusive S-(trifluoromethyl)O-(methyl) thioperoxide, CF₃SOCH₃, and its methyl deuterated isotopologue, CF₃SOCD₃ were prepared for the first time via the reaction between CF₃SCl and CH₃OH or CD₃OH, respectively. The novel compounds were thoroughly characterized using vibrational (FTIR and FT-Raman) and multinuclear NMR (¹H, ¹⁹F and ¹³C) spectroscopies. The vibrational properties of this thioperoxide were assigned through detailed analysis of its infrared (gas-phase and matrix-isolated) and Raman spectra supported by quantum chemical calculations. CF₃SOCH₃ was isolated in the Ar matrix at cryogenic temperatures and exposed to broadband UV irradiation in the 225–800 nm region. The photochemical stability of the compound has thus been determined in the UV-vis range.

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揭示CF3SOCH3: S-（三氟甲基）- o -（甲基）硫过氧化物的合成、光谱表征和构象行为

利用CF3SCl与CH3OH或CD3OH反应，首次制备了难以捉摸的S-（三氟甲基）O-（甲基）硫过氧化物CF3SOCH3及其甲基氘化同位素CF3SOCD3。利用振动（FTIR和FT-Raman）和多核磁共振（1H， 19F和13C）光谱对新化合物进行了全面的表征。这种硫过氧化物的振动特性是通过对其红外（气相和基质分离）和拉曼光谱的详细分析，并通过量子化学计算得到的。CF3SOCH3在低温条件下从Ar基体中分离出来，并在225 ~ 800 nm波段进行紫外辐射。从而确定了该化合物在紫外可见范围内的光化学稳定性。

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