{"title":"NHBQ-NO2和NHBQ-NH2的ESIPT理论研究：DFT/TDDFT研究","authors":"Wen Zeng, Wenlong Shao, Jinfeng Zhao, Jiahe Chen","doi":"10.1002/poc.4680","DOIUrl":null,"url":null,"abstract":"<div>\n \n <p>Inspired by distinguished characteristics of novel optical materials, there has been significant research interest in organic molecules that present excited-state intramolecular proton transfer (ESIPT) properties. Given the vital effects of substituent effect on molecular designs, in this study, we focus on probing into excited state behaviors of NHBQ-NO<sub>2</sub> (i.e., submitted by strong electron-withdrawing group -NO<sub>2</sub>) and NHBQ-NH<sub>2</sub> (i.e., submitted by strong electron-donating group -NH<sub>2</sub>). Exploring hydrogen bonding effects via photoexcitation, we verify the impact of substituent effect (-NO<sub>2</sub> and -NH<sub>2</sub>) on interactions involving photo-induced hydrogen bonding effects, redistribution of charges, and associated phenomena related to ESIPT reaction. By comparing and quantifying the barriers for reactions in relative excited state, our results indicate electron-donating substituent -NH<sub>2</sub> enhances the ESIPT reaction for NHBQ fluorophore.</p>\n </div>","PeriodicalId":16829,"journal":{"name":"Journal of Physical Organic Chemistry","volume":"38 2","pages":""},"PeriodicalIF":1.9000,"publicationDate":"2025-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Theoretical Study on ESIPT for NHBQ-NO2 and NHBQ-NH2: A DFT/TDDFT Study\",\"authors\":\"Wen Zeng, Wenlong Shao, Jinfeng Zhao, Jiahe Chen\",\"doi\":\"10.1002/poc.4680\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div>\\n \\n <p>Inspired by distinguished characteristics of novel optical materials, there has been significant research interest in organic molecules that present excited-state intramolecular proton transfer (ESIPT) properties. Given the vital effects of substituent effect on molecular designs, in this study, we focus on probing into excited state behaviors of NHBQ-NO<sub>2</sub> (i.e., submitted by strong electron-withdrawing group -NO<sub>2</sub>) and NHBQ-NH<sub>2</sub> (i.e., submitted by strong electron-donating group -NH<sub>2</sub>). Exploring hydrogen bonding effects via photoexcitation, we verify the impact of substituent effect (-NO<sub>2</sub> and -NH<sub>2</sub>) on interactions involving photo-induced hydrogen bonding effects, redistribution of charges, and associated phenomena related to ESIPT reaction. By comparing and quantifying the barriers for reactions in relative excited state, our results indicate electron-donating substituent -NH<sub>2</sub> enhances the ESIPT reaction for NHBQ fluorophore.</p>\\n </div>\",\"PeriodicalId\":16829,\"journal\":{\"name\":\"Journal of Physical Organic Chemistry\",\"volume\":\"38 2\",\"pages\":\"\"},\"PeriodicalIF\":1.9000,\"publicationDate\":\"2025-01-03\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Physical Organic Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/poc.4680\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, ORGANIC\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Physical Organic Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/poc.4680","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, ORGANIC","Score":null,"Total":0}
Theoretical Study on ESIPT for NHBQ-NO2 and NHBQ-NH2: A DFT/TDDFT Study
Inspired by distinguished characteristics of novel optical materials, there has been significant research interest in organic molecules that present excited-state intramolecular proton transfer (ESIPT) properties. Given the vital effects of substituent effect on molecular designs, in this study, we focus on probing into excited state behaviors of NHBQ-NO2 (i.e., submitted by strong electron-withdrawing group -NO2) and NHBQ-NH2 (i.e., submitted by strong electron-donating group -NH2). Exploring hydrogen bonding effects via photoexcitation, we verify the impact of substituent effect (-NO2 and -NH2) on interactions involving photo-induced hydrogen bonding effects, redistribution of charges, and associated phenomena related to ESIPT reaction. By comparing and quantifying the barriers for reactions in relative excited state, our results indicate electron-donating substituent -NH2 enhances the ESIPT reaction for NHBQ fluorophore.
期刊介绍：
The Journal of Physical Organic Chemistry is the foremost international journal devoted to the relationship between molecular structure and chemical reactivity in organic systems. It publishes Research Articles, Reviews and Mini Reviews based on research striving to understand the principles governing chemical structures in relation to activity and transformation with physical and mathematical rigor, using results derived from experimental and computational methods. Physical Organic Chemistry is a central and fundamental field with multiple applications in fields such as molecular recognition, supramolecular chemistry, catalysis, photochemistry, biological and material sciences, nanotechnology and surface science.
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