B(OH)(4)(-) hydration and association in sodium metaborate solutions by X-ray diffraction and empirical potential structure refinement

CORC > 青海盐湖研究所 > 中国科学院青海盐湖研究所 > 盐湖资源与化学实验室

	B(OH)(4)(-) hydration and association in sodium metaborate solutions by X-ray diffraction and empirical potential structure refinement
	Zhou, Yongquan 1,2; Higa, Souta 2; Fang, Chunhui 1; Fang, Yan 1; Zhang, Wenqian 1; Yamaguchi, Toshio 2
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2017-10-28
卷号	19 期号:40 页码:27878-27887
文献子类	Article
英文摘要	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关键词	RADIAL-DISTRIBUTION FUNCTIONS ; AB-INITIO CALCULATION ; ALKALI-METAL IONS ; AQUEOUS-SOLUTION ; BORIC-ACID ; BORATE ION ; WATER ; RAMAN ; SCATTERING ; LIQUIDS
WOS研究方向	Chemistry ; Physics
语种	英语
WOS记录号	WOS:000413290500074
内容类型	期刊论文
源URL	[http://ir.isl.ac.cn/handle/363002/6281]
专题	青海盐湖研究所_盐湖资源与化学实验室中国科学院青海盐湖研究所
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
推荐引用方式 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.