Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7807793 | Journal of Molecular Structure | 2018 | 7 Pages |
Abstract
In the present work, precise radial distribution function (RDF) of cesium metaborate solutions with salt-water molar ratio of 1:25, 1:30 and 1:35 in large scattering vector range (3.91-214.26â¯nmâ1) were obtained by X-ray scattering. Polyborate species were given using Newton iteration method with measured pH and literature equilibrium constants. In model calculation, structural parameters such as the coordination number, interatomic distance and Debye-Waller factor were given through model calculation. The B-O(H2O) distance was determined to be â¼0.37â¯nm with the hydration number of â¼7.8 for B(OH)4â. The Cs-B distance of the contact ions CsB(OH)40 was measured to be â¼0.46â¯nm with interaction number of â¼0.77. The interaction distances and coordination number for the first shell and the second shell of Cs-O(W) are â¼0.325â¯nm, â¼0.517â¯nm and â¼8.0, â¼11, respectively. Five low-energy configurations of [Cs(H2O)8]+ were given with DFT calculation, including the first and the second hydration shell, and the most stable eight-coordinated one is close to the model calculation. Furthermore, the effect of concentration is discussed in the X-ray scattering analysis part, showing that hydration degree changes with the concentration. For the coordination number and distance of Cs-O(H2O) and H-bonding decrease with the increasing concentration. The coordination number of Cs-O(H2O) keep stable, and the coordination distance changes from 3.25â¯nm to 3.30â¯nm. For H-bonding, which the coordination number varies from 2.20 to 2.24, and the coordination distance varies from 2.76â¯nm to 2.78â¯nm with the decreasing concentration.
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Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
W.Q. Zhang, C.H. Fang, Y. Fang, F.Y. Zhu, Y.Q. Zhou, H.Y. Liu, W. Li,