物理化学学报2011，Vol.27Issue(7)：1661-1665,5.
含有Pt-Pt键金属配合物的电子结构和二阶非线性光学性质
Electronic Structures and Second-Order Nonlinear Optical Properties of a Series of Pt-Pt Bond-Containing Metal Complexes
摘要
Abstract
The electronic structures and second-order nonlinear optical (NLO) properties of a series of Pt- Pt bond-containing metal complexes were calculated using density factional theory (DFT) combined with the finite field (FF) method. The results show that the replacement of a conjugated ligand does not substantially affect the Pt- Pt bond. Additionally, the strength of charge transfer (CT) from the ligand to the metal group increases as the length of the conjugated ligand becomes longer. The first-order hyperpolarizabilities of these metal complexes increase as the length of the conjugated ligand becomes longer but this is not sensitive to the change in charge of these metal complexes. Complex Iid containing a relevant long π-conjugated ligand possesses the largest first-order hyperpolarizability according to our DFT-FF calculations. Time-dependent (TD)-DFT calculations show that the π→π* intraligand mixing metal to ligand charge transfer transitions directly contribute to the second-order NLO response of the Pt- Pt bond-containing metal complex Iid.关键词
密度泛函理论/金属配合物/非线性光学性质/电子结构/有限场方法Key words
Density functional theory/Metal complex/Nonlinear optical property/Electronic structure/Finite field method分类
化学化工引用本文复制引用
刘春光..含有Pt-Pt键金属配合物的电子结构和二阶非线性光学性质[J].物理化学学报,2011,27(7):1661-1665,5.基金项目
The project was supported by the Natural Science Foundation of Jilin Province,China(20101544).吉林省自然科学基金(20101544)资助项目 （20101544）
