首都师范大学学报（自然科学版）2017，Vol.38Issue(4)：45-53,9.
拓展卟啉与镍、锌配位行为及其发光性质的量化研究
Quantum Chemistry Research of Coordination Behavior and Luminescent Properties of Hexaphyrins, Hexapnyrins-Ni2+ and Hexaphynns-Zn2+
摘要
Abstract
The electronic structure,molecular orbital,UV absorption,and fluorescence emission spectra of hexaphyrins,hexaphyrins-Ni2+ and hexaphyrins-Zn 2+ were studied by using density functional B3LYP and time-dependent density functional theory TD-B3LYP method in PCM solvent model.The results show that hexaphyrins can form stable complexes with Ni2 + or Zn2 +,and the transition metal select some nitrogen atoms to coordinate in the molecule.The hexaphyrins-Ni complex produces a better conjugation effect,but the electron transfer ability of the hexaphyrins-Zn complex is stronger.They all have a unique luminescent property by UV absorption and fluorescence emission peak simulation,and the excited state of hexaphyrins-Ni2+ complex show a better fluorescence effect in a strong polar solvent.This work can explain the reason of these complexes can be prepared into the fluorescent luminescent materials,which also can guide the further synthesis of new fluorescent material.关键词
拓展卟啉/密度泛函/含时密度泛函/发光材料Key words
hexaphyrins/density functional/time-dependent density functional/luminescence material分类
化学化工引用本文复制引用
龙威,符志鹏,李紫艳,黄银飞..拓展卟啉与镍、锌配位行为及其发光性质的量化研究[J].首都师范大学学报（自然科学版）,2017,38(4):45-53,9.基金项目
衡阳市科技局项目(2015KJ09)资助. （2015KJ09）
