基于三（3-乙酰吲哚）ter（III）配合物的稳定且灵敏的发光光电探针：分子建模，发光猝灭和从头算分子动力学,Applied Organometallic Chemistry

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基于三（3-乙酰吲哚）ter（III）配合物的稳定且灵敏的发光光电探针：分子建模，发光猝灭和从头算分子动力学
Applied Organometallic Chemistry ( IF 3.7 ) Pub Date : 2020-12-03 , DOI: 10.1002/aoc.6115
Mostafa Mohamed Elsaady ₁ , Ahmed Osman Youssef ₁ , Mohamed Said Attia ₁ , Mohamed Sabry A. Abdel‐Mottaleb ₁

Affiliation

我们已经成功地使用了基于Tb（III）（3-乙酰基吲哚）₃络合物（TbAcI）的新型光探针作为检测不同血清中肾上腺素（EPI）的浅浓度（pico）的新颖，灵敏，准确且精确的传感器样品。在这里，我们使用密度泛函理论（DFT）和时变密度泛函理论（TD-DFT）报告并讨论相互作用物种的分子结构。模拟结果显示了TbAcI的强结合能（−148.95 kcal / mol），并解释了由于EPI在发射TbAcI的附近（与Tb离子相距3.22Å）而导致的Stern-Volmer双分子猝灭分析的结果。从Stern-Volmer速率常数（K _sv）获得的双分子淬灭速率常数（k ₂））和复杂的发光寿命指向扩散控制的动态猝灭。我们使用从头算分子动力学（AIMD）模拟来解释EPI在其S ₁状态下对TbAcI分子动能变化的影响。当EPI-TbAcI距离约为3.22Å时，淬火开始于14 fs。激发态AIMD模拟为将来的发光猝灭研究提供了新的机会。

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A stable and sensitive luminescent photoprobe based on tris(3‐acetylindole) terbium(III) complex: Molecular modeling, luminescence quenching, and Ab initio molecular dynamics

We have been successfully used a new photoprobe based on Tb(III)(3‐acetyleindole)₃ complex (TbAcI) as a novel, sensitive, accurate, and precise sensor for detecting shallow concentration (pico) of epinephrine (EPI) in different serum samples. Here, we report on and discuss the molecular structure of the interacting species using density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT). The simulation results reveal the strong binding energy of TbAcI (−148.95 kcal/mol) and explain the outcomes of Stern‐Volmer bimolecular quenching analysis due to EPI's presence in the proximity (at 3.22 Å apart from Tb ion) of the emissive TbAcI. The bimolecular quenching rate constant (k₂) obtained from the Stern‐Volmer rate constant (K_sv) and the complex luminescence lifetime points to a diffusion‐controlled dynamic quenching. We used the Ab initio molecular dynamic (AIMD) simulations to explain EPI's effect on the TbAcI molecular kinetic energy changes in its S₁ state. Quenching begins at 14 fs when the EPI‐TbAcI distance is about 3.22 Å. The excited state AIMD simulations proposes a new opportunity for future research on luminescence quenching.

更新日期：2020-12-03

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