5,7-′(亚甲胺基)-二-8-羟基喹啉及其衍生物的密度泛函理论计算  

Density functional theory calculation of 5,7′-(iminomethyl)-bis-8-hydroxyquinoline and its derivatives

作　　者：李志锋[1] 朱元成[1] 李三相[1] 袁焜[1] 康敬万[2] 

机构地区：[1]天水师范学院生命科学与化学学院,天水741001 [2]西北师范大学化学化工学院,兰州730070

出　　处：《原子与分子物理学报》2008年第6期1362-1366,共5页Journal of Atomic and Molecular Physics

基　　金：甘肃省教育厅科研基金(0708-11);天水师范学院青蓝人才基金

摘　　要：在B3LYP/6-31G(d)水平上对5,7′-(亚甲胺基)-二-8-羟基喹啉及其5种衍生物进行了几何构型全优化,探讨了喹啉不同位H被吸电子基团CN及羟基O被S原子取代对分子电离势(IP)、电子亲和势(EA)、电荷转移、前线轨道能量和电子光谱等性质的影响.用含时密度泛函理论(TD-DFT)计算了分子在气相及液相的吸收光谱,计算结果与实验值基本符合.取代基对5,7′-(亚甲胺基)-二-8-羟基喹啉锌分子的性质有较大影响.电子亲和势计算表明,该类化合物的电子亲和势较大,都是较好的电子传输材料.The structures of 5,7＇-（iminomethyl）-bis-8-hydroxyquinoline and its derivatives were optimized with B3LYP methods at 6-31G（d） level. The ionization potential （Ip）, electron affinities （EA）, molecular charge transfer, energies of frontier molecular orbitals and the electronic absorption spectra have been investigated. The absorption spectra were calculated in solvent by using TD-DFT and compared with the experimen- tal data. The results indicate that the calculated absorption spectra agree well with the experimental data. In addition, 5,7＇-（iminomethyl）-bis-8-hydroxyquinoline and its derivatives are all good electron transporting material.

关 键 词：8-羟基喹啉衍生物 前线轨道 电子光谱 含时密度泛函理论 

分 类 号：O65[理学—分析化学]