Structure of aqueous cesium metaborate solutions by X-ray scattering and DFT calculation

doi:10.1016/j.molstruc.2017.12.099

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	Structure of aqueous cesium metaborate solutions by X-ray scattering and DFT calculation
	Zhang, W. Q.; Fang, C. H.; Fang, Y.; Zhu, F. Y.; Zhou, Y. Q.; Liu, H. Y.; Li, W.
	2018-05-15
发表期刊	JOURNAL OF MOLECULAR STRUCTURE
ISSN	0022-2860
卷号	1160 页码:26-32
关键词	Cesium Metaborate Aqueous Solution X-ray Scattering Diffusion Structure Dft
摘要	In the present work, precise radial distribution function (RDF) of cesium metaborate solutions with saltwater molar ratio of 1:25, 1:30 and 1:35 in large scattering vector range (3.91-214.26 nm(-1)) 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 similar to 0.37 nm with the hydration number of similar to 7.8 for B(OH)(4)(-). The Cs-B distance of the contact ions CsB(OH)(4)(0) was measured to be similar to 0.46 nm with interaction number of similar to 0.77. The interaction distances and coordination number for the first shell and the second shell of Cs-O(W) are similar to 0.325 nm, similar to 0.517 nm and similar to 8.0, similar to 11, 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 3.25 nm to 330 nm. For H-bonding, which the coordination number varies from 2.20 to 2.24, and the coordination distance varies from 2.76 nm to 2.78 nm with the decreasing concentration. (C) 2018 Elsevier B.V. All rights reserved.
DOI	10.1016/j.molstruc.2017.12.099
语种	英语
引用统计
文献类型	期刊论文
条目标识符	http://ir.isl.ac.cn/handle/363002/6453
专题	青海盐湖研究所知识仓储
推荐引用方式 GB/T 7714	Zhang, W. Q.,Fang, C. H.,Fang, Y.,et al. Structure of aqueous cesium metaborate solutions by X-ray scattering and DFT calculation[J]. JOURNAL OF MOLECULAR STRUCTURE,2018,1160:26-32.
APA	Zhang, W. Q..,Fang, C. H..,Fang, Y..,Zhu, F. Y..,Zhou, Y. Q..,...&Li, W..(2018).Structure of aqueous cesium metaborate solutions by X-ray scattering and DFT calculation.JOURNAL OF MOLECULAR STRUCTURE,1160,26-32.
MLA	Zhang, W. Q.,et al."Structure of aqueous cesium metaborate solutions by X-ray scattering and DFT calculation".JOURNAL OF MOLECULAR STRUCTURE 1160(2018):26-32.

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