{"title":"H2BP-(OH)2DC化合物溶剂极性相关光致激发态行为的理论研究","authors":"Junping Xiao, Zishan Peng, Ang Liu, Xinrui Chen","doi":"10.1002/qua.70069","DOIUrl":null,"url":null,"abstract":"<div>\n \n <p>Inspired by the solvent-polarity-dependent novel luminescent materials, in this work, the effects of solvent polarities on the excited-state intramolecular proton transfer (ESIPT) process of H<sub>2</sub>BP-(OH)<sub>2</sub>DC are systematically investigated, based on DFT and TDDFT methodologies. We mainly focus on elucidating the ESDPT mechanism in H<sub>2</sub>BP-(OH)<sub>2</sub>DC compound. By analyzing the geometrical configurations, infrared (IR) vibrational spectra, and core-valence bifurcation (CVB) indexes, we could first verify the enhancement of intramolecular dual hydrogen bonding interactions in the first excited state. Meanwhile, we also pay attention to the HOMO and LUMO orbitals to check the effects of charge redistribution on facilitating the ESIPT/ESDPT process. The potential energy surfaces (PESs) are also scanned to confirm the stepwise ESDPT mechanism for H<sub>2</sub>BP-(OH)<sub>2</sub>DC system. We further propose that the increase of solvent polarity can promote the process of the step-by-step ESDPT reaction processes for H<sub>2</sub>BP-(OH)<sub>2</sub>DC fluorophore dependent on the computational potential energy barriers for H<sub>2</sub>BP-(OH)<sub>2</sub>DC in cyclohexane, chloroform, and acetonitrile solvents.</p>\n </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 12","pages":""},"PeriodicalIF":2.3000,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Insights Into Solvent-Polarity-Related Photo-Induced Excited State Behaviors for H2BP-(OH)2DC Compound: A Theoretical Study\",\"authors\":\"Junping Xiao, Zishan Peng, Ang Liu, Xinrui Chen\",\"doi\":\"10.1002/qua.70069\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div>\\n \\n <p>Inspired by the solvent-polarity-dependent novel luminescent materials, in this work, the effects of solvent polarities on the excited-state intramolecular proton transfer (ESIPT) process of H<sub>2</sub>BP-(OH)<sub>2</sub>DC are systematically investigated, based on DFT and TDDFT methodologies. We mainly focus on elucidating the ESDPT mechanism in H<sub>2</sub>BP-(OH)<sub>2</sub>DC compound. By analyzing the geometrical configurations, infrared (IR) vibrational spectra, and core-valence bifurcation (CVB) indexes, we could first verify the enhancement of intramolecular dual hydrogen bonding interactions in the first excited state. Meanwhile, we also pay attention to the HOMO and LUMO orbitals to check the effects of charge redistribution on facilitating the ESIPT/ESDPT process. The potential energy surfaces (PESs) are also scanned to confirm the stepwise ESDPT mechanism for H<sub>2</sub>BP-(OH)<sub>2</sub>DC system. We further propose that the increase of solvent polarity can promote the process of the step-by-step ESDPT reaction processes for H<sub>2</sub>BP-(OH)<sub>2</sub>DC fluorophore dependent on the computational potential energy barriers for H<sub>2</sub>BP-(OH)<sub>2</sub>DC in cyclohexane, chloroform, and acetonitrile solvents.</p>\\n </div>\",\"PeriodicalId\":182,\"journal\":{\"name\":\"International Journal of Quantum Chemistry\",\"volume\":\"125 12\",\"pages\":\"\"},\"PeriodicalIF\":2.3000,\"publicationDate\":\"2025-06-10\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"International Journal of Quantum Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/qua.70069\",\"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":"International Journal of Quantum Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/qua.70069","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Insights Into Solvent-Polarity-Related Photo-Induced Excited State Behaviors for H2BP-(OH)2DC Compound: A Theoretical Study
Inspired by the solvent-polarity-dependent novel luminescent materials, in this work, the effects of solvent polarities on the excited-state intramolecular proton transfer (ESIPT) process of H2BP-(OH)2DC are systematically investigated, based on DFT and TDDFT methodologies. We mainly focus on elucidating the ESDPT mechanism in H2BP-(OH)2DC compound. By analyzing the geometrical configurations, infrared (IR) vibrational spectra, and core-valence bifurcation (CVB) indexes, we could first verify the enhancement of intramolecular dual hydrogen bonding interactions in the first excited state. Meanwhile, we also pay attention to the HOMO and LUMO orbitals to check the effects of charge redistribution on facilitating the ESIPT/ESDPT process. The potential energy surfaces (PESs) are also scanned to confirm the stepwise ESDPT mechanism for H2BP-(OH)2DC system. We further propose that the increase of solvent polarity can promote the process of the step-by-step ESDPT reaction processes for H2BP-(OH)2DC fluorophore dependent on the computational potential energy barriers for H2BP-(OH)2DC in cyclohexane, chloroform, and acetonitrile solvents.
期刊介绍：
Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
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