THE ELECTRONIC-STRUCTURE OF KEGGIN ANION (PW12O40)3- AND CATALYTIC PROPERTIES

The electronic structure of the Keggin anion (PW12O40)3- has been calculated by the DV-Xalpha method. The nature of the chemical bonds of the Keggin anion and the relationship between electronic structure and catalytic behavior are discussed. At the same time, the difference in electronic structure and. the relationship in catalytic behavior between (PW12O40)3- and (PMo12O40)3- are compared