Fluoride anion sensing mechanism of a BODIPY-linked hydrogen-bonding probe,Journal of Computational Chemistry

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Fluoride anion sensing mechanism of a BODIPY-linked hydrogen-bonding probe
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2018-05-11 , DOI: 10.1002/jcc.25341
Yang Li _{1,

2} , Junsheng Chen ₁ , Tian-Shu Chu _{1,

3}

Affiliation

The sensing mechanism of a fluoride‐anion probe BODIPY‐amidothiourea (1c) has been elucidated through the density functional theory (DFT) and time‐dependent density functional theory (TDDFT) calculations. The theoretical study indicates that in the DMSO/water mixtures the fluorescent sensing has been regulated by the fluoride complex that formed between the probe 1c/two water molecules and the fluoride anion, and the excited‐state intermolecular hydrogen bond (H‐B) plays an important role in the fluoride sensing mechanism. In the first excited state, the H‐Bs of the fluoride complex 1cFH2 are overall strengthened, which induces the weak fluorescence emission. In addition, molecular orbital analysis demonstrates that 1cFH2 has more obvious intramolecular charge transfer (ICT) character in the S1 state than 1cH2 formed between the probe 1c and two water molecules, which also gives reason to the weaker fluorescence intensity of 1cFH2. Further, our calculated UV‐vis absorbance and fluorescence spectra are in accordance with the experimental measurements. © 2018 Wiley Periodicals, Inc.

中文翻译：

BODIPY连接的氢键探针的氟阴离子传感机制

通过密度泛函理论（DFT）和时间相关密度泛函理论（TDDFT）计算阐明了氟阴离子探针BODIPY-酰胺硫脲（1c）的传感机制。理论研究表明，在二甲基亚砜/水混合物中，荧光传感受到探针 1c/两个水分子与氟阴离子之间形成的氟络合物的调节，激发态分子间氢键 (H-B) 发挥作用。在氟化物传感机制中起重要作用。在第一激发态，氟化物络合物 1cFH2 的 H-Bs 整体增强，导致微弱的荧光发射。此外，分子轨道分析表明，与探针1c与两个水分子之间形成的1cH2相比，1cFH2在S1态具有更明显的分子内电荷转移（ICT）特征，这也是1cFH2荧光强度较弱的原因。此外，我们计算出的紫外-可见吸光度和荧光光谱与实验测量结果一致。© 2018 Wiley Periodicals, Inc.

更新日期：2018-05-11

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