【摘要】 采用密度泛函理论研究了具有Lindqvist结构的[Mo6O19]2-及其两个钨原子取代化合物的电子性质和稳定性,计算得到的几何数据和实验值符合得很好.从Mulliken电荷分布、键能大小以及轨道性质的分析可以得出结论,当两个钨原子在邻位取代钼原子时所得到的取代产物([4,5-W2Mo4O19]2-)比当两个钨原子在对位取代钼原子时所得到的产物([4,6-W2Mo4O19]2-)更稳定,而[4,5-W2Mo4O19]2-的反应活性比[4,6-W2Mo4O19]2-的大.更多还原

【Abstract】 In order to understand the effects of substituted W atoms on the Mo Lindqvist-type complexes,the electronic properties and stability of the [Mo6O19]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]2-is more stable than [4,6-W2Mo4O19]2-,however,the [4,5-W2Mo4O19]2-is more active than [4,6-W2Mo4O19]2-.Our calculations can provide the powerful theoretical support to the experimental investigation of the Lindqvist complexes.更多还原