Ni(salen)与Pt(salen)系列化合物非线性光学性质的理论研究  

The theoretical investigation of nonlinear optical properties of Ni(salen)and Pt(salen)series compounds

作　　者：蔺彬彬 闫慧君 LIN Bin-bin;YAN Hui-jun(Department of Chemistry,College of Food Engineering,Harbin University,Harbin 150086,China)

机构地区：[1]哈尔滨学院食品工程学院化学系

出　　处：《分子科学学报》2018年第6期508-516,I0006,共10页Journal of Molecular Science

基　　金：哈尔滨市科技局科技创新人才研究专项基金项目(2014RFQXJ013)

摘　　要：采用密度泛函理论(DFT)CAM-B3LYP方法,计算研究了10个设计的Ni(salen)与Pt(salen)配合物的几何结构、电子光谱和二阶非线性光学性质.结果表明,此类配合物有较大的第一超极化率βtot,且βtot值随配体苯环对位推拉电子基团的给体-π-受体(D-π-A)作用增强而显著提高,在配体结构中存在显著D/A作用基团时,Pt(salen)系列配合物的βtot值大于Ni(salen)系列.D/A给受电子引起的电荷转移对此系列配合物βtot值的影响大于不同金属对其影响.The geometric structure,electronic spectra and the second order nonlinear optical properties of ten kinds of Ni (salen)and Pt (salen)and their coordination compounds were studied by CAMB3LYP method of DFT.Results show that such coordination compound owns the large first hyperpolarizability,and the value of βtot increases with the improvement of-push-pull effect between ligand benzene counterpoint and electronic group D-π-A.The values of Pt(salen)and its coordination compounds are larger than those of Ni(salen)serious,when there are significant D/A function groups in the ligand structure.The impact on the βtot values of this series of complexes caused by charge transfer of D/A donor-acceptor electron is bigger than that of the different metals.

关 键 词：Ni(salen) Pt(salen) 密度泛函理论 二阶非线性光学性质 电子光谱 

分 类 号：O641[理学—物理化学]