Alkane reactions with photoactivated decatungstate in neutral and acid solution. Molecular orbital theory

Using ASEO-MO calculations, charge-transfer photoexcitation of W10O324- abstracts H from alkanes to form H2W10O324- and increases O- hole center production, strengthening the OH bond at the anion surface to lower the activation energy. In neutral solution, resulting alkyl radicals bind weakly to the polyanions, but W10O324- yields carbocations. In acid solution, H2W10O322- will likely oxidize primary carbon and methyl radicals. 18 refs., 5 figs., 1 tab