通过溶剂调控的 ESIPT 和 TICT 过程增强苯并咪唑衍生物的荧光：TDDFT 研究。
Enhancing fluorescence of benzimidazole derivative via solvent-regulated ESIPT and TICT process: A TDDFT study.
机构信息
Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China.
Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2021 Sep 5;258:119862. doi: 10.1016/j.saa.2021.119862. Epub 2021 Apr 21.
In this work, we use density functional theory and time dependent density functional theory to explore the ESIPT and TICT process of 6-(1H-Benzoimidazol-2-yl)-2,3-dimethoxy-phenol (BIDOP) in cyclohexane (CHX) and tetrahydrofuran (THF) solvent, respectively. It reveals that ESIPT process of BIDOP can occur in both CHX and THF solvent at the first excited state with similar reaction barrier. Remarkably, compared to barrierless from keto (K*) to TICT state of BIDOP in THF solvent, the reaction barrier between K* and TICT state is up to 20.28 kcal/mol for in CHX that TICT process is inhibited in CHX solvent. The absence of nonradiative decay TICT state of BIDOP in CHX solvent induces higher fluorescence in CHX compared to in THF solvent. These findings indicate that CHX solvent can effectively enhance fluorescence of BIDOP. Our study highlights a convenient approach for enhancing fluorescence and is significant for photophysics and photobiology field.
在这项工作中，我们分别使用密度泛函理论和含时密度泛函理论来探索 6-(1H-苯并咪唑-2-基)-2,3-二甲氧基苯酚（BIDOP）在环己烷（CHX）和四氢呋喃（THF）溶剂中的质子转移内转换（ESIPT）和扭转内电荷转移（TICT）过程。结果表明，BIDOP 的 ESIPT 过程可以在 CHX 和 THF 溶剂中的第一激发态发生，反应势垒相似。值得注意的是，与 THF 溶剂中从酮式（K*）到 BIDOP 的 TICT 状态的无势垒过程相比，K*和 TICT 状态之间的反应势垒高达 20.28 kcal/mol，这使得 TICT 过程在 CHX 溶剂中受到抑制。在 CHX 溶剂中，BIDOP 的 TICT 状态没有非辐射衰变，导致 CHX 中的荧光比 THF 中的强。这些发现表明 CHX 溶剂可以有效地增强 BIDOP 的荧光。我们的研究强调了一种增强荧光的简便方法，对光物理和光生物学领域具有重要意义。
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