M. Cuaquira Reina, E. Espitia Cogollo, M. F. Erben, Sonia E. Ulic, Helmut Beckers, Helge Willner and Carlos O. Della Védova
{"title":"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","authors":"M. Cuaquira Reina, E. Espitia Cogollo, M. F. Erben, Sonia E. Ulic, Helmut Beckers, Helge Willner and Carlos O. Della Védova","doi":"10.1039/D5NJ03169A","DOIUrl":null,"url":null,"abstract":"<p >The elusive <em>S</em>-(trifluoromethyl)<em>O</em>-(methyl) thioperoxide, CF<small><sub>3</sub></small>SOCH<small><sub>3</sub></small>, and its methyl deuterated isotopologue, CF<small><sub>3</sub></small>SOCD<small><sub>3</sub></small> were prepared for the first time <em>via</em> the reaction between CF<small><sub>3</sub></small>SCl and CH<small><sub>3</sub></small>OH or CD<small><sub>3</sub></small>OH, respectively. The novel compounds were thoroughly characterized using vibrational (FTIR and FT-Raman) and multinuclear NMR (<small><sup>1</sup></small>H, <small><sup>19</sup></small>F and <small><sup>13</sup></small>C) 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. CF<small><sub>3</sub></small>SOCH<small><sub>3</sub></small> 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.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 38","pages":" 16635-16642"},"PeriodicalIF":2.5000,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Unveiling CF3SOCH3: synthesis, spectroscopic characterization, and conformational behavior of S-(trifluoromethyl)-O-(methyl) thioperoxide\",\"authors\":\"M. Cuaquira Reina, E. Espitia Cogollo, M. F. Erben, Sonia E. Ulic, Helmut Beckers, Helge Willner and Carlos O. Della Védova\",\"doi\":\"10.1039/D5NJ03169A\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >The elusive <em>S</em>-(trifluoromethyl)<em>O</em>-(methyl) thioperoxide, CF<small><sub>3</sub></small>SOCH<small><sub>3</sub></small>, and its methyl deuterated isotopologue, CF<small><sub>3</sub></small>SOCD<small><sub>3</sub></small> were prepared for the first time <em>via</em> the reaction between CF<small><sub>3</sub></small>SCl and CH<small><sub>3</sub></small>OH or CD<small><sub>3</sub></small>OH, respectively. The novel compounds were thoroughly characterized using vibrational (FTIR and FT-Raman) and multinuclear NMR (<small><sup>1</sup></small>H, <small><sup>19</sup></small>F and <small><sup>13</sup></small>C) 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. CF<small><sub>3</sub></small>SOCH<small><sub>3</sub></small> 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.</p>\",\"PeriodicalId\":95,\"journal\":{\"name\":\"New Journal of Chemistry\",\"volume\":\" 38\",\"pages\":\" 16635-16642\"},\"PeriodicalIF\":2.5000,\"publicationDate\":\"2025-09-09\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"New Journal of Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://pubs.rsc.org/en/content/articlelanding/2025/nj/d5nj03169a\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"New Journal of Chemistry","FirstCategoryId":"92","ListUrlMain":"https://pubs.rsc.org/en/content/articlelanding/2025/nj/d5nj03169a","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Unveiling CF3SOCH3: synthesis, spectroscopic characterization, and conformational behavior of S-(trifluoromethyl)-O-(methyl) thioperoxide
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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