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In this paper, density functional theory is used to investigate the linear optical and nonlinear optical (NLO) properties of a series of Λ-type chiral compounds composed of two Lindqvist-type polyoxometalates (POMs) linked by 1,1′-binaphthyl derivatives through arylimido. It shows that compound 1 which has two POMs on 6-6′-sites of 1,1′-binaphthyl possesses large static first hyperpolarizability and...
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