The Density Functional Study On Lindqvist-Polyoxometalate [Mo₆O₁₉]～(2-) And Its Two Isomers Have Been Investigated

Polyoxometalates (POMs) constitute an immense class of compounds that are formed byearly transition metals. POMs have potential applications in many fields including medicine,catalysis, multifunctional materials, and chemical analysis as they have determined structures,multiple components and remarkable chemical and physical properties. The electronic, redoxand bonding properties, isomer stabilities, as well as optical properties those originate fromthe POMs , which have charge transfer have been receiving increasing attention.The electronic properties and stability of the [Mo₆O₁₉]^2- and its two isomers have been investigated using density functional theory (DFT) method. According to the analysis of Mulliken population, bonging energy, and frontier orbitals, we conclude that the[4,6-W₂Mo₄O₁₉]^2- is more stable than[4,5-W₂Mo₄O₁₉]^2-, however the [4,5-W₂Mo₄O₁₉]^2- is more active than [4,6-W₂ Mo₄ O₁₉]^2-. The sequence of stability and activity for the two isomers is consistent with their electronic structures and is reasonable.