吡啶取代的Lindqvist型多酸的线性和非线性光学性质及阳离子检测功能的理论研究  

Theoretical Study on Cation Detection Ability of Pyridine-substituted Lindqvist-type Ployoxometalates Based on Linear and Nonlinear Optical Properties

作　　者：严玲玲 刘春光[1] 蒋梦绪 YAN Lingling;LIU Chunguang;JIANG Mengxu(College of Chemical Engineering, Northeast Electric Power University, Jilin 132012, China)

机构地区：[1]东北电力大学化学工程学院,吉林132012

出　　处：《高等学校化学学报》2018年第5期1034-1040,共7页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:21373043)资助~~

摘　　要：采用密度泛函理论B3LYP方法计算了吡啶取代的Lindqvist型多酸(POMs)的线性(最大吸收波长,λ_(max))和非线性光学(NLO)[超瑞利散射(HRS)的第一超极化率,β_(HRS)]性质,探讨了其作为潜在阳离子检测剂的可能性.金属离子吸附能计算结果表明,吡啶取代的Lindqvist型多酸配体与金属离子之间均有较强的相互作用,相互作用强度大小顺序为Ni^(2+)>Cu^(2+)>Co^(2+)>Fe^(2+)>Zn^(2+)>Mg^(2+)>Ca^(2+).电子光谱和β_(HRS)计算结果表明,引入适当的供、受电子基团对该多酸配体进行修饰可有效调节线性和二阶NLO性质;同时,吡啶取代的Lindqvist型多酸对7种金属离子(Cu^(2+),Zn^(2+),Ca^(2+),Mg^(2+),Ni^(2+),Co^(2+),Fe^(2+))表现出了不同的检测行为.Linear（wavelength of maximum absorption,λ（max））and nonlinear optical（hyper-Rayleigh scattering first hyperpolarizability,β（HRS））properties of a series of pyridine-substituted Lindqvist polyoxometalates（POMs）were studied via density functional theory（DFT）-B3LYP method.The potential abilities for metal cation sensor of these Lindqvist POMs were probed.The calculated adsorption energy of metal cation on these Lindqvist POM ligand indicates that the interaction strength of them decreases in the order of Ni（2＋）〉Cu（2＋）〉Co（2＋）〉Fe（2＋）〉Zn（2＋）〉Mg（2＋）〉Ca（2＋）.The calculated results indicate that the linear and nonlinear optical properties can be effectively tuned by the introduction of electron donor and acceptor.Meanwhile,pyridine-substituted Lindqvist POM ligands display various detection functional for the seven metal cations（Cu（2＋）,Zn（2＋）,Ca（2＋）,Mg（2＋）,Ni（2＋）,Co（2＋）,Fe（2＋））.

关 键 词：密度泛函理论 非线性光学 Lindqvist型多酸 阳离子检测 第一超极化率 

分 类 号：O641[理学—物理化学]