Abstract
Semi-empirical extended Hückel calculations have been performed on simulated anions of heteropoly compounds. The results when compared with experimental information show that the activity of heteropoly compounds in acid-catalyzed processes is inversely related to the net atomic charges on the outer oxygen atoms, while the activity in oxidation reactions correlates inversely with the partitioned energy of the bond between the outer oxygen atom and the peripheral metal atom to which it is coordinated.
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