Structure of aqueous cesium metaborate solutions by X-ray scattering and DFT calculation
文献类型：期刊论文
| 作者 | Zhang, W. Q.1,2; Fang, C. H.1; Fang, Y.1 ; Zhu, F. Y.1; Zhou, Y. Q.1; Liu, H. Y.1,2; Li, W.1
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| 刊名 | JOURNAL OF MOLECULAR STRUCTURE
 |
| 出版日期 | 2018-05-15 |
| 卷号 | 1160页码:26-32 |
| 关键词 | Cesium Metaborate Aqueous Solution X-ray Scattering Diffusion Structure Dft |
| 文献子类 | Article |
| 英文摘要 | 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. |
| WOS关键词 | RAMAN-SPECTROSCOPIC ANALYSIS ; CRYSTAL-STRUCTURE ; MOLECULAR-DYNAMICS ; AB-INITIO ; DIFFRACTION ; HYDRATION ; IONS ; MICROHYDRATION ; REFINEMENT ; COMPLEXES |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000428483500004 |
| 源URL | [http://ir.isl.ac.cn/handle/363002/6453]  |
| 专题 | 青海盐湖研究所_青海盐湖研究所知识仓储 |
| 作者单位 | 1.Chinese Acad Sci, Qinghai Inst Salt Lakes, Key Lab Salt Lake Resources Chem Qinghai Prov, Xining 810008, Qinghai, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 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. |
入库方式： OAI收割
来源：青海盐湖研究所
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