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中文摘要：
采用密度泛函理论方法探讨了取代Mo原子对[W6-nMoO19]^2-、[Nb6-nMoO19]^p-和[Ta6-nMoO19]p-体系的M—Ot（M=W，Nb，Ta）键的活化作用．计算结果表明，随着取代Mo原子数的增多，[M6-nMonO19]^2-（M=W，Nb，Ta）中M-Ot键的键能逐渐减小，因此Mo原子的引人使M-Ot键活化．在[W6-nMoO19]^2-中，Mo-Ot键的键能小于W-Ot键的键能，因此，Mo-Ot键比W-Ot键易断裂，与实验结果一致．而在[Nb6-nMonO19]^p-和[Td6-nMoO19]^p-体系中，Mo-Ot键的键能大于M-Ot（M=Nb，Ta）键的键能．Nb和Ta原子的端氧Ot的电荷大于Mo原子的端氧It的电荷，初步预测，当[Nb6-xMoO19]^pr和[Ta6-nMoO19]^p-与有机胺反应时，Nb—O1和Ta-Ot键优先断裂，易与有机胺的氮原子成键．
英文摘要：
The activated effect of Mo atom on the bond of M--Or （M = W, Nb, Ta） of substituted systems [ W6-nMonO,9 ] 2-, [ Nb6-nMonO19 ] ^p- and [ Ta6-nMonO,9 ] ^p- was investigated by density functional theory（DFT） method. The results show that the bonding energy of M--Or in [ M6-n Mon O19 ] 2-（ M = W, Nb, Ta） decrease with the increasing number of Mo atom. Therefore, the M--Or bond was activated when Mo atom was intro- duced. While the Mo--Ot bonding energy is less than that of W--Ot, the Mo--O, bond is easily broken than the W--Ot bond, which was in well agreement with experimental results. For systems [ Nbs_nMonO19 ]P- and [ Ta6_nMonO19 ] ^p , the bonding energy of Mo-Ot is larger than that of M--Or bond（ M = Nb, Ta）. The natural charges on terminal oxygen of Nb-Ot and Ta-Ot are larger than that of terminal oxygen of Mo-Ot. It pre- dicts that Nb-Ot and Ta--Ot prefer to be broken, and easily form Nb N bond and Tax N bond when [ Nb6_nMonO19 ]^p- and [ Ta6_nMonO19 ] p- react with organic amines.
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