On the α/β-[AlW12O40]5− stability: Revisited

Abstract: The structure and stability of the α/β-[AlW12O40]5− anions have been investigated with seven density functional based methods. It has been found that the relative stability of these anions are sensitive to the density functionals, and the α isomer is more stable than the β one in both gas phase and simulated aqueous medium. This conclusion has also been supported by further calculations on the relative stability of the highly charged α/β-[XW12O40] y− (X=Fe(III), Co(III), Zn(II)) anions. The BP86 incorrect assignment of the α/β-[XW12O40]5− (X=Al, Ga) stability in gas phase can be attributed to the insufficient functional. [Copyright &y& Elsevier]