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• W2023286175 abstract "The second-order nonlinear optical (NLO) properties of porphyrin–metal–polyoxometalate (por–metal–POM) sandwich structures [(por)M(PW11O39)]5− (por = TPP, TPyP, TPPF20, M = Hf; por = TPP, M = Zr) and [(TPP)Hf(XW11O36)]6− (X = Si, Ge) are investigated by time-dependent density functional theory (TDDFT). The character of charge-transfer transition indicates that the porphyrin ligand acts as an electron acceptor and the lacunary Keggin-type POM acts as an electron donor. Our results show that this kind of organic–inorganic hybrid compound possesses remarkably large molecular second-order NLO polarizability, ∼100 × 10−30 esu, and might be an excellent second-order NLO material. Furthermore, the NLO response can be tuned by the element substituents. The computed β0 values increase with the auxiliary electron-accepting group on the porphyrin ring (TPPF20 > TPyP > TPP) and a heavy central heteroatom (Ge > Si > P). The present investigation provides important insight into the NLO properties of this class of por–metal–POM sandwich compound." @default.
• W2023286175 created "2016-06-24" @default.
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• W2023286175 date "2010-01-01" @default.
• W2023286175 modified "2023-09-25" @default.
• W2023286175 title "Prediction of second-order optical nonlinearity of porphyrin–metal–polyoxometalate sandwich compounds" @default.
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• W2023286175 doi "https://doi.org/10.1039/c002547j" @default.
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