Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9590526 | Journal of Molecular Structure: THEOCHEM | 2005 | 5 Pages |
Abstract
The structure and stability of the α/β-[AlW12O40]5â 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]yâ (X=Fe(III), Co(III), Zn(II)) anions. The BP86 incorrect assignment of the α/β-[XW12O40]5â (X=Al, Ga) stability in gas phase can be attributed to the insufficient functional.
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Authors
Fu-Qiang Zhang, Hai-Shun Wu, Xiao-Fang Qin, Yong-Wang Li, Haijun Jiao,