Abstract

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.

Highlights

  • The first synthesis of transition metal cluster compounds can trace to the beginning of the last century

  • Some positive optical measurements have already shown that transition metal cluster compounds are the potential candidates of nonlinear optical (NLO) materials

  • Does the metal-metal interaction contribute to NLO responses, and in what way? Which kinds of metal core configurations contribute more efficiently to the specified NLO effect? The first question is crucial in searching novel NLO metal cluster compounds

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Summary

INTRODUCTION

The first synthesis of transition metal cluster compounds can trace to the beginning of the last century. The metal cluster compounds of acentric space symmetries are potential second-order NLO materials. We have synthesized several novel transition metal sulfido compounds which have noncentral symmetries, such as [{WAg2S3CsHsNS} (PPh3)2(X)] .CH2CI (X--- S,O) [6], [M2CuS4(PPh3)(SCHCH2S)2] (M Mo,W ) [7], (Et4N) [M2CuS4(PPh3)(SCH2CHS)2] (M=Mo, W) [8] and [WS4Co(dppe) (DMF)] to name a few. Among these compounds, the binuclear heterometallic [WS4Co(dppe)(DMF)] compounds (dppe bis(diphenylphosphino)ethane; DMF =dimethyl formamide) have relatively simple core structure and are a suitable example for theoretical treatment. The result will be beneficial to the design of novel NLO materials among transition metal cluster compounds

Chemical Synthesis
X-ray Structure Determination
COMPUTATIONAL DETAILS
AND DISCUSSION
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