Theoretical study on electronic properties and stability of [Mo₆O₁₉]^2- and tungsten substituted complexes bearing lindqvist structure

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.