8-羟基喹啉螯合Cu^(2+)的密度泛函理论研究  

Theoretical study on properties of Cu^(2+) metalated 8- hydroxyquinoline

作　　者：和芹[1] 苏桂仙[1] 李光辉[1] 魏金芳[1] 

机构地区：[1]河北省唐山师范学院化学系,唐山063000

出　　处：《原子与分子物理学报》2016年第2期215-220,共6页Journal of Atomic and Molecular Physics

基　　金：唐山师范学院团队建设重点项目(2014D08);河北省教育厅项目(BJ201410)

摘　　要：为揭示8-羟基喹啉树脂对Cu^(2+)高选择性吸附的本质原因,采用密度泛函B3LYP方法系统研究8-羟基喹啉与Cu^(2+)配位作用方式与作用特点.能量计算结果表明去质子的8-羟基喹啉阴离子与Cu^(2+)作用最强,相互作用能最高,其次是反式8-羟基喹啉,而顺式配体作用最弱;同时,金属离子与一个配体配位所得产物LCu^(2+)与配体配位能力显著降低.轨道分析表明金属离子主要以3d轨道与配体的2p轨道重叠,且以σ成键作用为主.静电势计算结果显示去质子的8-羟基喹啉阴离子静电势最负,导致配位能力明显高于中性配体;且金属离子与配体配位后,正的静电势显著降低,由此导致与配体配位能力减弱.The interaction characters of Cu2＋ metalated 8 - hydroxyquinoline （8 - HQ） were studied using B3LYP method. The results showed that L3 is the most preferred ligand with the highest interaction energy, second is the trans - ligand and the weakest interaction occurs for the cis - ligand. The coordination ability is sig- nificantly reduced for the complexes with one ligand. The molecular orbital analysis indicated that the orbital o- verlap is mainly between 3d orbital of Cu2＋ and 2p orbital of ligand, and mainly has cr interaction. The electro- static potential data suggested that the minimum value is found for 8 resulting in its superior coordination a- bility. The remarkable reduced positive electrostatic potential is accompanied with the metalation, which finally leads to the reduced coordination ability.

关 键 词：8-羟基喹啉 CU2+ B3LYP 分子轨道 静电势 

分 类 号：O641[理学—物理化学]