基于席夫碱的氟传感器的传感机制的理论研究。
A Theoretical Study of the Sensing Mechanism of a Schiff-Based Sensor for Fluoride.
机构信息
Key Laboratory of Advanced Packaging Materials and Technology of Hunan Province, Hunan University of Technology, Zhuzhou 412007, China.
College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China.
出版信息
Sensors (Basel). 2022 May 23;22(10):3958. doi: 10.3390/s22103958.
In the current work, we studied the sensing process of the sensor (E)-2-((quinolin-8ylimino) methyl) phenol (QP) for fluoride anion (F) with a "turn on" fluorescent response by density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations. The proton transfer process and the twisted intramolecular charge transfer (TICT) process of QP have been explored by using potential energy curves as functions of the distance of N-H and dihedral angle C-N=C-C both in the ground and the excited states. According to the calculated results, the fluorescence quenching mechanism of QP and the fluorescent response for F have been fully explored. These results indicate that the current calculations completely reproduce the experimental results and provide compelling evidence for the sensing mechanism of QP for F.
在当前的工作中，我们通过密度泛函理论（DFT）和含时密度泛函理论（TDDFT）计算研究了传感器（E）-2-（（8-喹啉基亚氨基）甲基）苯酚（QP）对氟离子（F）的感应过程，具有“开启”荧光响应。通过势能曲线作为 N-H 距离和 C-N = C-C 二面角在基态和激发态的函数，研究了 QP 的质子转移过程和扭曲分子内电荷转移（TICT）过程。根据计算结果，充分探讨了 QP 的荧光猝灭机制和对 F 的荧光响应。这些结果表明，目前的计算完全再现了实验结果，并为 QP 对 F 的传感机制提供了有力的证据。
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