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B(OH)(4)(-) hydration and association in sodium metaborate solutions by X-ray diffraction and empirical potential structure refinement
Zhou, Yongquan1,2; Higa, Souta2; Fang, Chunhui1; Fang, Yan1; Zhang, Wenqian1; Yamaguchi, Toshio2
2017-10-28
发表期刊PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷号19期号:40页码:27878-27887
文章类型Article
摘要X-ray diffraction is used to study the structure of aqueous sodium metaborate solutions at salt concentrations of 1, 3, and 5 (oversaturated) mol dm(-3). The X-ray structure factors are subjected to empirical potential structure refinement (EPSR) modelling to extract the individual site-site pair correlation functions, the coordination numbers, and the spatial density functions (three-dimensional structure) of ion hydration and association as well as solvent water in the borate solutions. The sodium ion is surrounded on average by (5.4 +/- 0.7), (4.6 +/- 1.0), and (3.7 +/- 1.2) water molecules at 1, 3, and 5 mol dm(-3), respectively, with the Na-O (H2O) distance of 2.34 angstrom. The decrease in hydration number of the sodium ion is compensated by direct binding of the oxygen atom of the borate ion, B(OH)(4)(-), with the average coordination number of (0.2 +/- 0.5), (1.0 +/- 0.8), and (2.1 +/- 1.3) at the Na-O(B) distance of 2.34 angstrom to keep the octahedral hydration shell of the sodium ion. The average number of water molecules around the borate ion is (13.9 +/- 1.8), (14.2 +/- 1.8), and (16.1 +/- 2.4) per borate ion with increasing salt concentration with the B-O(H2O) distance of 3.72 angstrom. The number of nearest-neighbour water molecules around a central water molecule in a solvent decreases as (4.8 +/- 1.2), (3.8 +/- 1.1), and (2.8 + 1.1) with an increase in salt concentration with the O(H2O)-O(H2O) distance of 2.79 angstrom. The Na+-B(OH)(4)(-) ion association is characterized by the Na-O(B) and Na-B pair correlation functions. The Na-B interactions are observed at 3.00 angstrom as a shoulder and 3.57 angstrom as a main peak in the site-site pair correlation function, suggesting two occupancy sites of Na+ with one for the edge-shared bidentate bonding and the other for the corner-shared monodentate bonding. The total number of Na-B interactions at 3.00 and 3.57 angstrom is consistent with that of the Na-O(B) interactions. The detailed three-dimensional structure of the ion hydration and association is visualized as a function of salt concentration. The structure and stability of [NaB(OH)(4)(H2O)(6)](0) clusters are further investigated by DFT calculations, and the most likely structure is proposed and cross-checked.
WOS标题词Science & Technology ; Physical Sciences
关键词[WOS]RADIAL-DISTRIBUTION FUNCTIONS ; AB-INITIO CALCULATION ; ALKALI-METAL IONS ; AQUEOUS-SOLUTION ; BORIC-ACID ; BORATE ION ; WATER ; RAMAN ; SCATTERING ; LIQUIDS
收录类别SCI
语种英语
WOS研究方向Chemistry ; Physics
WOS类目Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号WOS:000413290500074
引用统计
被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.isl.ac.cn/handle/363002/6281
专题青海盐湖研究所知识仓储
盐湖资源与化学实验室
作者单位1.Chinese Acad Sci, Qinghai Inst Salt Lakes, Xining 810008, Qinghai, Peoples R China
2.Fukuoka Univ, Fac Sci, Dept Chem, 8-19-1 Nanakuma, Fukuoka 8140180, Japan
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GB/T 7714
Zhou, Yongquan,Higa, Souta,Fang, Chunhui,et al. B(OH)(4)(-) hydration and association in sodium metaborate solutions by X-ray diffraction and empirical potential structure refinement[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2017,19(40):27878-27887.
APA Zhou, Yongquan,Higa, Souta,Fang, Chunhui,Fang, Yan,Zhang, Wenqian,&Yamaguchi, Toshio.(2017).B(OH)(4)(-) hydration and association in sodium metaborate solutions by X-ray diffraction and empirical potential structure refinement.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,19(40),27878-27887.
MLA Zhou, Yongquan,et al."B(OH)(4)(-) hydration and association in sodium metaborate solutions by X-ray diffraction and empirical potential structure refinement".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19.40(2017):27878-27887.
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