Ab initio Studies on Keggin Structure Polyoxometalate α-[SiW12O40]4-

Abstract

Abstract: The polyoxometalate α-[SiW₁₂O₄₀]^4-with the Keggin structure was fully optimized by the ab initio Hartree-Fock method.The optimized geometry parameters of the title compound agree with experimental values.Based on such calculations, the single excited configuration interaction (CIS) method was performed to calculate the excited states related to absorptions.The absorption maximum was calculated at 232nm by using the CIS method and assigned as O_d→W and O_c→W charge transfer transition, comparable to the 260nm absorption of α-H₄SiW₁₂O₄₀in the experiment.The calculations showed that the distortion of WO₆unit can stabilize the whole molecule and the SiO₄unit has the quasi-tetrahedral structure.The four W₃O₁₃units in the heteropolyacid can possess 3-4 negative charges, which theoretically reveals why the unit with more electrons in the anion is still stable.

Key words: Ab initio, Keggin structure, Polyoxometalate

CLC Number:

O641

TrendMD:

GUO Yuan-Ru, PAN Qing-Jiang, WEI Yong-De, LI Zhong-Hua, ZHOU Bai-Bin . Ab initio Studies on Keggin Structure Polyoxometalate α-[SiW₁₂O₄₀]^4-[J]. Chem. J. Chinese Universities, 2003, 24(10): 1862.

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Ab initio Studies on Keggin Structure Polyoxometalate α-[SiW₁₂O₄₀]^4-

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