Quantum chemical characterization of the generation of high-valent oxoruthenium species of Keggin type polyoxometalates: electronic structure and bonding features.

High-valent transition-metal-substituted Keggin-type polyoxometalates (POMs) are active and robust oxidation catalyst. The important oxidized intermediates of these POM complexes are very difficult to be characterized by using the experimental method, and thus no detail information is available on such species. In the present paper, density functional… CONTINUE READING