Issue 1, 2014

Prediction of second-order nonlinear optical properties of Wells–Dawson polyoxometalate derivatives [X–C(CH2O)3P2M′3M15O59]6− (X = NO2, NH2, and CH3, M′ = V and Nb, M = W and Mo)

Abstract

The geometrical structures of Wells–Dawson derivatives [X–C(CH2O)3P2M′3M15O59]6− (X = NO2, NH2, and CH3, M′ = V and Nb, M = W and Mo) have been calculated by the density functional theory (DFT) method. The results show that the distances of P⋯P and P⋯C are controlled by the {M′3} triads, and {M′3} triads also affect the sizes of W6 hexagonal belts. The second-order polarizabilities and origin of nonlinear optical (NLO) properties of those clusters have been investigated by a time-dependent density functional theory (TDDFT) method. The NLO property analysis reveals that [X–C(CH2O)3P2V3Mo15O59]6− (X = NH2) anions have the largest βvec values, 75.064 × 10−30 esu. Grafting electron donors to POM clusters is an efficient way to improve the NLO response. The major electron transition orbitals show that the charge transfer from the organic groups to the metal atoms is responsible for the NLO properties of these polyoxometalates.

Graphical abstract: Prediction of second-order nonlinear optical properties of Wells–Dawson polyoxometalate derivatives [X–C(CH2O)3P2M′3M15O59]6− (X = NO2, NH2, and CH3, M′ = V and Nb, M = W and Mo)

Supplementary files

Article information

Article type
Paper
Submitted
19 Aug 2013
Accepted
17 Sep 2013
First published
16 Dec 2013

Inorg. Chem. Front., 2014,1, 65-70

Prediction of second-order nonlinear optical properties of Wells–Dawson polyoxometalate derivatives [X–C(CH2O)3P2M′3M15O59]6− (X = NO2, NH2, and CH3, M′ = V and Nb, M = W and Mo)

T. Zhang, L. Yan, S. Cong, W. Guan and Z. Su, Inorg. Chem. Front., 2014, 1, 65 DOI: 10.1039/C3QI00024A

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