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| The comparative investigation on redox property and second-order nonlinear response of Keggin-type α-[PM_(12)O_(39)NPh]~(3-) (M = W and Mo) and Mo_6NPh | |
| 基金项目： | Supported by National Natural Science Foundation of China (Grant No. 20573016);;Training Fund of NENU’S Scientific Innovation Project (Grant No. NENU- STC07017);;Science Foundation for Young Teachers of Northeast Normal University (Grant No. 20070304);;Program for Changjiang Scholars and Innovative Research Team in University (PCSIRT) |
| 摘 要： | 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 σ bond and two π bonds, the same as Mo≡N in [Mo6O18NPh]2-. Furthermore, phenylimido segment effectively modifies the electronic properties of α-[PM12O39NPh]3-. On one hand, when enlarging the inorgani... |
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