{"title":"2-Styrylpyridine 光异构化的 ab Initio 研究","authors":"Derreck W. Nongspung and Aditya N. Panda","doi":"10.1039/D4CP04082A","DOIUrl":null,"url":null,"abstract":"<p >We report results of a theoretical study on photoinduced processes in 2-styrylpyridine. The geometries and the relative energies of the possible conformers were investigated using the second-order Møller–Plesset (MP2) and algebraic diagrammatic construction to second-order (ADC(2)) methods and the cc-pVTZ basis set. The complete active space self consistent field (CASSCF) method is used for locating the minimum-energy conical intersection (MECI) geometries between the S<small><sub>0</sub></small> and S<small><sub>1</sub></small> states. In addition to the twisted-pyramidalized MECI points along the <em>trans</em> and <em>cis</em> isomerization pathways, S<small><sub>1</sub></small>/S<small><sub>0</sub></small> cooperating-ring MECI and cyclized-ring MECI structures, lying on the cyclization pathways of <em>cis</em>-2-styrylpyridine, were also located. Except the twisted pyramidalized <strong>CI2</strong> and cyclized <strong>Cyc-CI3</strong>, all the other MECI points are found to be accessible from either one or more Franck–Condon points. The possibilities for the <em>cis</em>−<em>trans</em> isomerization and cyclization processes are discussed along the image-dependent pair potential (IDPP) paths.</p>","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":" 47","pages":" 29604-29616"},"PeriodicalIF":2.9000,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"An ab initio study on the photoisomerization in 2-styrylpyridine†\",\"authors\":\"Derreck W. Nongspung and Aditya N. Panda\",\"doi\":\"10.1039/D4CP04082A\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >We report results of a theoretical study on photoinduced processes in 2-styrylpyridine. The geometries and the relative energies of the possible conformers were investigated using the second-order Møller–Plesset (MP2) and algebraic diagrammatic construction to second-order (ADC(2)) methods and the cc-pVTZ basis set. The complete active space self consistent field (CASSCF) method is used for locating the minimum-energy conical intersection (MECI) geometries between the S<small><sub>0</sub></small> and S<small><sub>1</sub></small> states. In addition to the twisted-pyramidalized MECI points along the <em>trans</em> and <em>cis</em> isomerization pathways, S<small><sub>1</sub></small>/S<small><sub>0</sub></small> cooperating-ring MECI and cyclized-ring MECI structures, lying on the cyclization pathways of <em>cis</em>-2-styrylpyridine, were also located. Except the twisted pyramidalized <strong>CI2</strong> and cyclized <strong>Cyc-CI3</strong>, all the other MECI points are found to be accessible from either one or more Franck–Condon points. The possibilities for the <em>cis</em>−<em>trans</em> isomerization and cyclization processes are discussed along the image-dependent pair potential (IDPP) paths.</p>\",\"PeriodicalId\":99,\"journal\":{\"name\":\"Physical Chemistry Chemical Physics\",\"volume\":\" 47\",\"pages\":\" 29604-29616\"},\"PeriodicalIF\":2.9000,\"publicationDate\":\"2024-11-19\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physical Chemistry Chemical Physics\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp04082a\",\"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":"Physical Chemistry Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp04082a","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
An ab initio study on the photoisomerization in 2-styrylpyridine†
We report results of a theoretical study on photoinduced processes in 2-styrylpyridine. The geometries and the relative energies of the possible conformers were investigated using the second-order Møller–Plesset (MP2) and algebraic diagrammatic construction to second-order (ADC(2)) methods and the cc-pVTZ basis set. The complete active space self consistent field (CASSCF) method is used for locating the minimum-energy conical intersection (MECI) geometries between the S0 and S1 states. In addition to the twisted-pyramidalized MECI points along the trans and cis isomerization pathways, S1/S0 cooperating-ring MECI and cyclized-ring MECI structures, lying on the cyclization pathways of cis-2-styrylpyridine, were also located. Except the twisted pyramidalized CI2 and cyclized Cyc-CI3, all the other MECI points are found to be accessible from either one or more Franck–Condon points. The possibilities for the cis−trans isomerization and cyclization processes are discussed along the image-dependent pair potential (IDPP) paths.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions.
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