两种8-羟基喹啉锌配合物电子结构和光谱性质的理论研究  

A theoretical study on the electronic structures and spectral properties of two 8-hydroxyquinoline Zn(Ⅱ) complexes

作　　者：汪欣[1] 方磊[1] 何朝政[2] 杨大纲[1] 

机构地区：[1]河南大学化学化工学院环境与分析科学研究所,河南开封475004 [2]南阳师范学院物理与电子工程学院,河南南阳473061

出　　处：《化学研究》2015年第4期422-426,共5页Chemical Research

基　　金：河南大学省部共建项目(SBGJ090507)

摘　　要：采用密度泛函理论在PBE0/6-31+G(d)-LANL2DZ水平下优化了两种8-羟基喹啉锌配合物的基态几何构型,并在相同水平下进行了频率分析以确认稳定点的性质.根据基态优化的构型,在TD-PBE0/6-31+G(d)-LANL2DZ水平下,采用极化连续介质模型(PCM)计算了甲醇溶剂中配合物的电子结构和电子吸收光谱.计算结果表明,配合物B中8-羟基喹啉2号位取代基蒽较大的π共轭作用使其具有较小的HOMO-LUMO能级差,从而使配合物B的最大吸收波长发生了红移现象.Geometry optimizations and frequency calculations of two 8-hydroxyquinoline Zn（Ⅱ） complexes in the ground state were performed at the PBE0/6-31＋G（d）-LANL2 DZ level.On the basis of the optimized geometries,the electronic structure and absorption spectra of the two complexes in methanol solvent were calculated by using time-dependent density functional theory（TD-DFT）with the same mixed basis set associated with the polarized continuum model（PCM）.The result indicates that the presence of anthracene substituent at position 2of the8-hydroxyquinoline will decrease the energy gap between HOMO and LOMO because of conjugation effect.Consequently,the maximum absorption wavelength of complex Bpresents a red shift.

关 键 词：密度泛函理论 吸收光谱 锌配合物 8-羟基喹啉 

分 类 号：O641.3[理学—物理化学]