具有Lindqvist结构的[Mo6O19](上标 2-)化合物及其二钨取代物的电子性质和稳定性的理论研究

In order to understand the effects of substituted W atoms on the Mo Lindqvist-type complexes, the electronic properties and stability of the [Mo6O19] (superscript 2-) and its two W substituents were investigated via density functional theory (DFT) method at the BP86 functional level. The results are well consistent with the experimental values. According to the analysis of Mulliken population, bond energy and the frontier orbitals, we concluded that the [4,5-W2Mo4O19] (superscript 2-) is more stable than [4,6-W2Mo4O19] (superscript 2-), however, the [4,5-W2Mo4O19] (superscript 2-) is more active than [4,6-W2Mo4O19] (superscript 2-). Our calculations can provide the powerful theoretical support to the experimental investigation of the Lindqvist complexes.