Table of Contents
Laser Chemistry
Volume 18 (2000), Issue 4, Pages 193-201

Synthesis, Characterization and Theoretical Investigation on the Optical Nonlinearity of WS4Co(dppe)(DMF) Heterometallic Cluster Compound

State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fujian, Fuzhou 350002, China

Received 6 March 2000

Copyright © 2000 Hindawi Publishing Corporation. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


A novel hetero-metallic binuclear cluster WS4Co(dppe)(DMF) has been synthesized and characterized. The crystal has a structure of monoclinic space group P21. 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.