荧光探针分子探测硫化氢机理的理论研究

Theoretical Study on the Mechanism of Fluorescent Probes for Detecting Hydrogen Sulfide

一直以来,荧光探针反应作为一种重要的反应机理被人们广泛关注。人们对荧光探针性质做了大量的试验,然而对荧光探针的理论计算关注度较低。对检测硫化氢的荧光探针的物理性质进行了详细的理论研究:首先,优化了4’-(二乙氨基)-3-羟基黄酮分子和探针分子的结构;之后,计算并分析了探针的频率以及吸收和发射光谱,理论上清晰地阐明探测硫化氢前后探针分子荧光行为和性质的改变;再次,还计算了探针分子的前线分子轨道,研究并分析探测过程中分子内的电子分布情况;最后,通过详细分析,很好地解释了荧光探针分子的探测机制,并验证了试验的准确性,为以后对该荧光探针的研究提供了帮助。并且得出结论:化合物A与2,2’-二吡啶二硫基苯甲酸反应生成探针分子,并与被探测物质硫化氢反应生成产物分子。

As an important reaction mechanism,fluorescent probe reaction has been widely concerned.People have done a lot of experiments on the properties of fluorescent probes,but they have paid less attention.The theoretical calculation of fluorescent probes can well simulate the mechanisms of probes,which provides theoretical support and improvement for experiments,and also makes important contributions to the research of fluorescent probes.In this article,we carried out detailed theoretical study of the physical properties of hydrogen sulfide fluorescent probe molecules.Firstly,the structures of 4'-(diethylamino)-3-hydroxy flavone molecule and probe molecule are optimized.Secondly,we calculated and analyzed the infrared vibrational frequencies and absorption and emission spectra of the probe,the changes in the fluorescence behavior and properties of the probe molecules before and after the detection of hydrogen sulfide are researched in theory.At the same time,we calculated the front molecular orbitals of the probe molecules and studied the intra molecular distribution of electrons during the detecting process.Finally,through our detailed analysis,the detecting mechanisms of the fluorescent probe molecule is well explained,and the validity of experimental conclusion is verified,which provides help for the research of fluorescent probe in the future.Therefore,we concluded that the compound A reacted with 2,2'-dipyridine dithiobenzoic acid to form a probe molecule,and reacted with analyte to generate a product molecule.