PBSAN荧光团溶剂极性效应相关ESDPT机制的理论探索

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2025-05-26 DOI:10.1016/j.cplett.2025.142188

Xiaoyu Zhang , Qingfang Zhang , Yujian Zhang , Qiuhe Ren , Hengyi Yuan

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引用次数: 0

摘要

在本研究中，我们研究了一种新的相-双（n -水杨基苯胺）（PBSAN）荧光团，主要探讨了它们的光诱导行为与溶剂极性效应的关系。通过分析分子内双氢键的结构变化、红外振动变化、核价分岔指数和前沿分子轨道，我们证实了低溶剂极性更有利于氢键相互作用的增强。通过分析势能势垒和寻找过渡态构型，我们详细研究了溶剂极性对激发态双质子转移（ESDPT）过程的影响。研究结果不仅揭示了PBSAN的ESDPT机制，还揭示了溶剂极性依赖的激发态行为。

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Theoretical explorations about the ESDPT mechanism associated with solvent-polarity effects for PBSAN fluorophore

In this study, we investigated novel phasmidic-bis(N-salicylodeneaniline) (PBSAN) fluorophore that mainly exploring their photoinduced behavior in relation to solvent-polarity effects. Through analyzing structural alterations featuring intramolecular double hydrogen bonds, variations in infrared vibrations, core-valence bifurcation indexes, and frontier molecular orbitals, we confirmed that low solvent polarity more favor the enhancement of hydrogen bonding interactions. By analyzing potential energy barriers and searching transition state configurations, we conducted the detailed investigation into how solvent polarity influences excited state double proton transfer (ESDPT) process. The findings revealed the ESDPT mechanism for PBSAN, but also presented the solvent-polarity-dependent excited state behaviors.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.