{"title":"SOCl2和[SOCl2 HCl]簇的基质分离红外光谱和量子化学表征","authors":"Heena Charaya, Amrita Chakraborty, Shamik Chakraborty","doi":"10.1016/j.cplett.2025.142303","DOIUrl":null,"url":null,"abstract":"<div><div>The IR spectra of thionyl chloride (SOCl<sub>2</sub>) are reported for the first time under matrix-isolation conditions in argon and nitrogen matrices, focusing on symmetric and antisymmetric <figure><img></figure> stretching, and <figure><img></figure> stretching modes. Spontaneous hydrolysis of SOCl<sub>2</sub> to SO<sub>2</sub> and HCl is observed, as evidenced by distinct IR peaks. Two conformers of <figure><img></figure> and three conformers of [ <figure><img></figure> ] have been identified on their respective potential energy surfaces. The formation of two dimer conformers is confirmed by characteristic SOCl<sub>2</sub> modes, while the formation of three [ <figure><img></figure> ] clusters is confirmed by red-shifts in the HCl stretching frequency mode.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"878 ","pages":"Article 142303"},"PeriodicalIF":3.1000,"publicationDate":"2025-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Matrix-isolation IR spectroscopy and quantum chemical characterisation of SOCl2 and [SOCl2 HCl] clusters\",\"authors\":\"Heena Charaya, Amrita Chakraborty, Shamik Chakraborty\",\"doi\":\"10.1016/j.cplett.2025.142303\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The IR spectra of thionyl chloride (SOCl<sub>2</sub>) are reported for the first time under matrix-isolation conditions in argon and nitrogen matrices, focusing on symmetric and antisymmetric <figure><img></figure> stretching, and <figure><img></figure> stretching modes. Spontaneous hydrolysis of SOCl<sub>2</sub> to SO<sub>2</sub> and HCl is observed, as evidenced by distinct IR peaks. Two conformers of <figure><img></figure> and three conformers of [ <figure><img></figure> ] have been identified on their respective potential energy surfaces. The formation of two dimer conformers is confirmed by characteristic SOCl<sub>2</sub> modes, while the formation of three [ <figure><img></figure> ] clusters is confirmed by red-shifts in the HCl stretching frequency mode.</div></div>\",\"PeriodicalId\":273,\"journal\":{\"name\":\"Chemical Physics Letters\",\"volume\":\"878 \",\"pages\":\"Article 142303\"},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2025-08-11\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Physics Letters\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0009261425004439\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics Letters","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0009261425004439","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Matrix-isolation IR spectroscopy and quantum chemical characterisation of SOCl2 and [SOCl2 HCl] clusters
The IR spectra of thionyl chloride (SOCl2) are reported for the first time under matrix-isolation conditions in argon and nitrogen matrices, focusing on symmetric and antisymmetric stretching, and stretching modes. Spontaneous hydrolysis of SOCl2 to SO2 and HCl is observed, as evidenced by distinct IR peaks. Two conformers of and three conformers of [ ] have been identified on their respective potential energy surfaces. The formation of two dimer conformers is confirmed by characteristic SOCl2 modes, while the formation of three [ ] clusters is confirmed by red-shifts in the HCl stretching frequency mode.
期刊介绍:
Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review.
Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage.
Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.