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The electronic and nonlinear optical (NLO) properties of Lindqvist-type tungstate containing late 3d transition metals [(py)MW5O18]4− (M = Fe, Co, Ni) have been systematically investigated using density functional theory (DFT) method. The character of M–N bond is analyzed using natural bond orbital methods. The first hyperpolarizabilities of [(py)MW5O18]4− anions have been investigated by Coulomb-attenuating...
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