Theoretical study of excited state dynamics of a ratiometric fluorescent probe for detection of SO2 derivatives.

Ruiqi Wu, Yanliang Zhao, Ye Gao, Aihua Gao, Yanli Liu, Li Wang, Meishan Wang
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Abstract

Sulfur dioxide (SO2), a toxic air pollutant, can have harmful effects on human health when inhaled or when it forms bisulfite in the body. In the present work, a ratiometric fluorescent probe, 2-(2'-hydroxyphenyl)benzothiazole-3-ethyl-1,1,2-trimethyl-1H-benzo[e]indolium (HBT-EMBI), was selected to study the mechanism of SO2 derivatives detection. This study provides insights into the attributions of ratiometric fluorescence through hydrogen bond dynamics, electronic excitation properties, radiation rates, and excited state intramolecular proton transfer (ESIPT) processes using the density functional theory (DFT) and the time-dependent density functional theory (TDDFT) level. The results confirm that the large Stokes shifts and broad emission spectra of the HBT-EMBI probe are associated with its intramolecular charge transfer (ICT) characteristics and hydrogen bonding-driven ESIPT processes, respectively. After the addition reaction between the probe and HSO3-/SO32-, the conformational populations of HBT-EMBI-HSO3- transfer abnormally from enol configurations to more stable keto configurations, which leads to a distinguished change in the visible color and the ratiometric fluorescence signal, and is not due to the blockage of the ICT process of HBT-EMBI-HSO3-, as previously reported. This work provides a new perspective on the mechanism of detection of SO2 derivatives by ESIPT fluorescent probes.

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用于检测二氧化硫衍生物的比率荧光探针激发态动力学理论研究。
二氧化硫(SO2)是一种有毒的空气污染物,吸入体内或在体内形成亚硫酸氢盐时会对人体健康产生有害影响。本研究选择了一种比率荧光探针--2-(2'-羟基苯基)苯并噻唑-3-乙基-1,1,2-三甲基-1H-苯并[e]吲哚鎓(HBT-EMBI)来研究二氧化硫衍生物的检测机制。本研究利用密度泛函理论(DFT)和时间相关密度泛函理论(TDDFT)水平,通过氢键动力学、电子激发特性、辐射率和激发态分子内质子转移(ESIPT)过程,深入了解了比率荧光的归因。结果证实,HBT-EMBI 探针的大斯托克斯偏移和宽发射光谱分别与其分子内电荷转移(ICT)特性和氢键驱动的 ESIPT 过程有关。探针与 HSO3-/SO32- 发生加成反应后,HBT-EMBI-HSO3- 的构象群异常地从烯醇构型转移到更稳定的酮构型,从而导致可见光颜色和比率荧光信号的显著变化,而并非如之前报道的那样是由于 HBT-EMBI-HSO3- 的 ICT 过程受阻所致。这项工作为 ESIPT 荧光探针检测二氧化硫衍生物的机制提供了一个新的视角。
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