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The electronic properties and stabilities of five [Nb2W4O18OCH3]3− isomers have been investigated using a density functional theory method. The results show that the isomer with the methoxy group occupying a bridging position between two tungsten atoms (two tungsten atoms in the plane that contains two niobium atoms) in the [Nb2W4O18OCH3]3− framework is the most stable isomer in acetonitrile. The...
Keggin-type phenylimido-polyoxometalates α-[PM12O39NPh]3− (M = W and Mo) have been systematically investigated on the electronic structures, redox as well as nonlinear optical (NLO) properties by density functional theory (DFT). The strong M≡N bond confirmed by natural bond orbital (NBO) analysis comprises one s bond and two π bonds, the same as Mo≡N in [Mo6O18NPh]2−. Furthermore, phenylimido segment...
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