{"title":"新型 2-hydroxy-1-naphthaldehyde-triphenylamine (TPHY) 荧光团溶剂-极性相关激发态行为的理论见解：TDDFT 研究","authors":"Mengmeng Hou, Meiyi Zhang, Jinfeng Zhao, Liang Yang, Zhe Tang","doi":"10.1002/jccs.202400072","DOIUrl":null,"url":null,"abstract":"<p>Inspired by the profound allure of the exquisitely regulated characteristics exhibited by 2-hydroxy-1-naphthaldehyde-triphenylamine (TPHY) and its derivatives in the realms of photochemistry and photophysics, our current endeavor primarily revolves around delving into the intricacies of photo-induced excited state reactions for TPHY fluorophores within solvents boasting varying degrees of polarity. Our simulations, resulting from variations in geometry and vertical excitation charge reorganization, unveil solvent polarity-dependent hydrogen bonding interactions and charge recombination induced by photoexcitation that can significantly enhance the excited state intramolecular proton transfer (ESIPT) reaction for TPHY chemosensor. By constructing potential energy surfaces (PESs), we reveal that the single ESIPT reaction of TPHY occurs concurrently with alternative dual intramolecular hydrogen bonds (O1-H2···N3 and O4-H5···N6). We sincerely hope that the regulation of solvent polarity on excited state behaviors may pave the way for the development of innovative luminescent materials.</p>","PeriodicalId":1,"journal":{"name":"Accounts of Chemical Research","volume":null,"pages":null},"PeriodicalIF":16.4000,"publicationDate":"2024-06-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Theoretical insights into solvent-polarity-associated excited state behaviors for a novel 2-hydroxy-1-naphthaldehyde-triphenylamine (TPHY) fluorophore: A TDDFT study\",\"authors\":\"Mengmeng Hou, Meiyi Zhang, Jinfeng Zhao, Liang Yang, Zhe Tang\",\"doi\":\"10.1002/jccs.202400072\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>Inspired by the profound allure of the exquisitely regulated characteristics exhibited by 2-hydroxy-1-naphthaldehyde-triphenylamine (TPHY) and its derivatives in the realms of photochemistry and photophysics, our current endeavor primarily revolves around delving into the intricacies of photo-induced excited state reactions for TPHY fluorophores within solvents boasting varying degrees of polarity. Our simulations, resulting from variations in geometry and vertical excitation charge reorganization, unveil solvent polarity-dependent hydrogen bonding interactions and charge recombination induced by photoexcitation that can significantly enhance the excited state intramolecular proton transfer (ESIPT) reaction for TPHY chemosensor. By constructing potential energy surfaces (PESs), we reveal that the single ESIPT reaction of TPHY occurs concurrently with alternative dual intramolecular hydrogen bonds (O1-H2···N3 and O4-H5···N6). We sincerely hope that the regulation of solvent polarity on excited state behaviors may pave the way for the development of innovative luminescent materials.</p>\",\"PeriodicalId\":1,\"journal\":{\"name\":\"Accounts of Chemical Research\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":16.4000,\"publicationDate\":\"2024-06-21\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Accounts of Chemical Research\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/jccs.202400072\",\"RegionNum\":1,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Accounts of Chemical Research","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/jccs.202400072","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Theoretical insights into solvent-polarity-associated excited state behaviors for a novel 2-hydroxy-1-naphthaldehyde-triphenylamine (TPHY) fluorophore: A TDDFT study
Inspired by the profound allure of the exquisitely regulated characteristics exhibited by 2-hydroxy-1-naphthaldehyde-triphenylamine (TPHY) and its derivatives in the realms of photochemistry and photophysics, our current endeavor primarily revolves around delving into the intricacies of photo-induced excited state reactions for TPHY fluorophores within solvents boasting varying degrees of polarity. Our simulations, resulting from variations in geometry and vertical excitation charge reorganization, unveil solvent polarity-dependent hydrogen bonding interactions and charge recombination induced by photoexcitation that can significantly enhance the excited state intramolecular proton transfer (ESIPT) reaction for TPHY chemosensor. By constructing potential energy surfaces (PESs), we reveal that the single ESIPT reaction of TPHY occurs concurrently with alternative dual intramolecular hydrogen bonds (O1-H2···N3 and O4-H5···N6). We sincerely hope that the regulation of solvent polarity on excited state behaviors may pave the way for the development of innovative luminescent materials.
期刊介绍：
Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance.
Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.
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