新型荧光探针光猝灭的光物理机制含时密度泛函理论计算

A TDDFT Study on the Photophysical Mechanism of Optical Quenching of a New Type Fluorescent Probe Molecule

3-羟基黄酮(3-HF)是二代新型荧光分子探针的典型代表,用高精度的量子化学计算方法—密度泛函理论对3-羟基黄酮的光物理机制进行研究。计算了3-羟基黄酮分子在理想状态下的最优构型,电荷布居和激发光谱。得到3-羟基黄酮荧光的发射光谱,从而分析出3-羟基黄酮分子内质子转移的光物理循环图,解释其光物理机制。通过与实验值的对比,计算所得分子构型合理有效,激发光谱谱峰位置切合实际。该工作只是用量子化学计算方法在分子荧光探针领域进行光物理响应机制分析的初步探索,可以为该领域提供有价值的理论参考。

3-hydroxyl flavone （3-HF）, a typical representative of the second generation new fluorescence molecular probe, was studied by high-accuracy quantum chemical methods, density functional theory （DFT）, in the present paper. The photo-physics mechanism of 3-HF as fluorescence molecular probe was studied by the calculation of the optimum geometry structure, charge population and excitation spectrum, in the ideal condition. Then the calculation results were analyzed, and the photo-physics loo- ping graph was plotted for the elucidation of the mechanism. Compared with the experiments, the geometry structure obtained by our calculation is in good agreement, and the errors in the calculated excitation spectrum are in a reasonable limitation. As in this paper, it is only a tentative research work in the field of molecule fluorescence probe with the method of quantum chemistry calculation, and we hope that it could provide systematically valuable theoretical reference in this field in the future.