{"title":"分子内单子裂变色团的 T1 和 T2 能量调查","authors":"Guoying Yao, Zhenyu Yang, T. Zeng","doi":"10.3390/photochem4010002","DOIUrl":null,"url":null,"abstract":"Singlet fission is a desired process in photovoltaics since it enhances photoelectric conversion efficiency. Intramolecular singlet fission is of special interest as the fission efficiency can be improved through tuning configurations between chromophore units that are covalently connected. However, intramolecular singlet fission chromophores feature a large tetraradical character, and may tend to dissatisfy the ET2>2ET1 criterion for all singlet fission chromophores, intramolecular or not. We performed spin-flip time-dependent density functional theory calculations for a collection of representative intramolecular singlet fission chromophores to show that this is indeed the case.","PeriodicalId":74440,"journal":{"name":"Photochem","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2024-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Survey of T1 and T2 Energies of Intramolecular Singlet Fission Chromophores\",\"authors\":\"Guoying Yao, Zhenyu Yang, T. Zeng\",\"doi\":\"10.3390/photochem4010002\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Singlet fission is a desired process in photovoltaics since it enhances photoelectric conversion efficiency. Intramolecular singlet fission is of special interest as the fission efficiency can be improved through tuning configurations between chromophore units that are covalently connected. However, intramolecular singlet fission chromophores feature a large tetraradical character, and may tend to dissatisfy the ET2>2ET1 criterion for all singlet fission chromophores, intramolecular or not. We performed spin-flip time-dependent density functional theory calculations for a collection of representative intramolecular singlet fission chromophores to show that this is indeed the case.\",\"PeriodicalId\":74440,\"journal\":{\"name\":\"Photochem\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-01-10\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Photochem\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.3390/photochem4010002\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Photochem","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.3390/photochem4010002","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Survey of T1 and T2 Energies of Intramolecular Singlet Fission Chromophores
Singlet fission is a desired process in photovoltaics since it enhances photoelectric conversion efficiency. Intramolecular singlet fission is of special interest as the fission efficiency can be improved through tuning configurations between chromophore units that are covalently connected. However, intramolecular singlet fission chromophores feature a large tetraradical character, and may tend to dissatisfy the ET2>2ET1 criterion for all singlet fission chromophores, intramolecular or not. We performed spin-flip time-dependent density functional theory calculations for a collection of representative intramolecular singlet fission chromophores to show that this is indeed the case.
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