摘要
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.
作者
潘霄
郭佳
吴文鹏
PAN Xiao;GUO Jia;WU Wenpeng(College of Chemistry and Chemical Engineering,Henan University,Kaifeng 475004,Henan,China)
出处
《化学研究》
CAS
2019年第3期291-296,共6页
Chemical Research
基金
国家自然科学基金青年基金(21703053)
关键词
铝离子荧光探针
席夫碱
异构体
密度泛函理论
含时密度泛函理论
Al^3+ fluorescent probe
Schiff base
isomer
density functional theory
time dependent density functional theory
