The electronic structure of Keggin anion (PW12O40)3− and catalytic properties

Abstract The electronic structure of the Keggin anion (PW 12 O 40 ) 3− has been calculated by the DV–Xα 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 (PW 12 O 40 ) 3− and (PMo 12 O 40 ) 3− are compared. © 1992 John Wiley & Sons, Inc.