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Issue 37, 2012
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The self-assembly mechanism of the Lindqvist anion [W6O19]2− in aqueous solution: a density functional theory study

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Abstract

The formation mechanism is always a fundamental and confused issue for polyoxometalate chemistry. Two formation mechanisms (M1 and M2) of the Lindqvist anion [W6O19]2− have been adopted to investigate it's self-assembly reaction pathways at a density functional theory (DFT) level. The potential energy surfaces reveal that both the mechanisms are thermodynamically favorable and overall barrierless at room temperature, but M2 is slightly dominant to M1. The formation of the pentanuclear species [W5O16]2− and [W5O15(OH)] are recognized as the rate-determining steps in the whole assembly polymerization processes. These two steps involve the highest energy barriers with 30.48 kcal mol−1 and 28.90 kcal mol−1, respectively, for M1 and M2. [W4O13]2− and [W4O12(OH)] are proved to be the most stable building blocks. In addition, DFT results reveal that the formation of [W3O10]2− experiences a lower barrier along the chain channel.

Graphical abstract: The self-assembly mechanism of the Lindqvist anion [W6O19]2− in aqueous solution: a density functional theory study

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Publication details

The article was received on 31 May 2012, accepted on 18 Jul 2012 and first published on 18 Jul 2012


Article type: Paper
DOI: 10.1039/C2DT31166F
Citation: Dalton Trans., 2012,41, 11361-11368
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    The self-assembly mechanism of the Lindqvist anion [W6O19]2− in aqueous solution: a density functional theory study

    Z. Lang, W. Guan, L. Yan, S. Wen, Z. Su and L. Hao, Dalton Trans., 2012, 41, 11361
    DOI: 10.1039/C2DT31166F

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