水杨醛乙酰腙席夫碱作为Al3+荧光探针分子的理论研究

Theoretical investigations on salicylaldehyde acylhydrazone Schiff base as Al3+ fluorescent probe

用密度泛函理论和含时密度泛函理论研究了实验上合成的一种基于水杨醛席夫碱的Al^3+荧光探针的性质.通过优化探针分子及其与Al^3+形成的配合物可能存在的异构体的几何结构,并模拟各异构体的电子吸收光谱,找到了最可能存在的异构体.最后模拟了它们的荧光光谱,进一步验证了前面推测的异构体的正确性,加深了人们对这一探测过程的认识.

The properties of an Al^3+ fluorescent probe synthesized experimentally based on salicylaldehyde Schiff base were investigated by using density functional theory and time-dependent density functional theory. The most possible isomers were found according to the optimized geometries of different isomers of the fluorescent probe and its complex with Al^3+, as well as the simulated electronic absorption spectra. Then their fluorescent spectra were simulated, which further confirmed the correctness of the most possible isomers. This study deepens the understanding of the sensing process.