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A DFT study on the second-order nonlinear optical properties of the plenary mixed-metal polyoxometalate

The redox and second-order nonlinear optical (NLO) properties of organic–inorganic hybrid polyoxoanions [LNbOEMe3]3 − , [LNbOEPh3]3 − (L = α-{PW11O39}7 − , E = Si, Ge, Sn, Pb) are investigated by density functional theory method. The element substitution effects on the molecular nonlinear response have been analysed. The results show that the computed β0 values depend on both E (E = Si < Ge < Sn < Pb) and the organic groups connected with E. For [LNbOEPh3]3 − (L = α-{PW11O39}7 − , E = Si, Ge, Sn, Pb), the analysis of major contributions to β0 value suggests that the charge transfer from organic group to Keggin polyanion plays the key role in NLO response; the polyanion acts as a donor, whereas the organic group acts as an acceptor in [LNbOEPh3]3 − . Our results show that this kind of organic–inorganic hybrid compound possesses larger molecular second-order polarisability and might be a potential NLO material.