Synthesis, characterization and theoretical investigation on the optical nonlinearity of WS4Co(dppe)(DMF) heterometallic cluster compound

被引：10

作者：

Wu, KC ^{[1
]}

Lin, P ^{[1
]}

Wu, XT ^{[1
]}

Chen, L ^{[1
]}

机构：

[1] Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fujian 350002, Peoples R China

来源：

LASER CHEMISTRY | 2000年 / 18卷 / 04期

关键词：

nonlinear optical properties; metal cluster compound; crystal structure characterization; quantum chemical studies; structure-property relationship; IR nonlinear optical material;

D O I：

10.1155/2000/98130

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A novel hetero-metallic binuclear cluster WS4Co(dppe)(DMF) has been synthesized and characterized. The crystal has a structure of monoclinic space group P2(1). Ab initio CPHF calculations are performed on the static first hyperpolarizabilities of the molecular building blocks of the cluster. The microscopic structural origin of nonlinear optical properties are discussed in-depth. The charge-transfer between tungsten ion and cobalt ion in a molecular building block critically contributes to the optical nonlinearity, while the joint effect of the ligands makes sufficient enhancements. The study is helpful to search for novel IR nonlinear optical materials among the transition metal cluster compounds.

引用

页码：193 / 201

页数：9

共 19 条

[1] Density functional calculations of molecular polarizabilities and hyperpolarizabilities [J].