TDDFT 阐释半胱氨酸探针中 PET 抑制介导的荧光增强效应

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2024-10-11 DOI:10.1016/j.cplett.2024.141683

You-Qian Ma , Hang Zhang , Yan Zhang , Ning Zhao , Ling-Ling Lu , Dong Liu , Guang-Yue Li

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引用次数: 0

摘要

TDDFT 被用于证实一种已报道的荧光探针的半胱氨酸感应机制（Talanta，2020，220，12136）。前沿分子轨道分析表明，该探针经历了从喹唑啉酮到丙烯酰基的 PET 过程，这使得荧光淬灭，同时出现了非平面结构。半胱氨酸去除了丙烯酰基，抑制了 PET 过程。探针-半胱氨酸产物的平面几何结构扩大了共轭体系，增强了荧光团的绿色荧光。此外，电荷的重新分配也导致了激发态质子转移过程，最终增强了荧光强度并发生了显著的斯托克斯位移。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

TDDFT elucidating the PET-Inhibition Mediated fluorescence enhancement in a Cysteine probe

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TDDFT elucidating the PET-Inhibition Mediated fluorescence enhancement in a Cysteine probe

TDDFT has been used to confirm the cysteine-sensing mechanism of a reported fluorescent probe (Talanta, 2020, 220, 12136). Frontier molecular orbital analysis showed that the probe underwent a PET process from quinazolinone to acryloyl, which made the fluorescence quenched together with nonplanar structure. Cysteine removed the acryloyl moiety and inhibited the PET process. The planar geometry of the probe-cysteine product enlarged the conjugated system and enhanced the green fluorescence of the fluorophore. Moreover, the charge redistribution also led to the excited-state proton transfer process, ultimately enhanced the fluorescence intensity and a notable Stocks shift.

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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.