3种对苯二甲醛类巯基席夫碱分子荧光光谱的量子化学研究

Quantum Chemical Study on The Fluorescence Spectroscopy of Three Kinds of 1,4-Phthalaldehyde Schiff Base Molecule

采用量子化学B3LYP方法,在6-31G基组水平下对3种对苯二甲醛类巯基席夫碱进行几何构型优化,经振动分析,均未出现虚频率。在此基础上用TD-DFT方法计算了3种席夫碱化合物的荧光光谱,所得计算值与实验值基本相符。理论计算表明,对苯二甲醛类巯基席夫碱是一类荧光性质较好的荧光化合物。

Thiol Schiff base compounds can be used for the preparation of fluorescent probe, biological immune analysis, enviromental testing, food residues detection and clinical medicine detemination. Herein, we took quantum chemical B3LYP method to study geometry optimization of 1,4-phthalaldehyde thiol Schiff base derivatives at 6-31 G basis set level, the expermental results show that there is no imaginary frequency based on vibration analysis. Moreover, TD-FT method was used to calculate the fluorescent spectra of Three Thiol Schiff base derivatives, they are consistent with the experimental values. Theoretical calculations show that 1,4-phthalaldehyde thiol Schiff base derivatives are pronising fluorescent materials.