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Structure of aqueous sodium acetate solutions by X-Ray scattering and density functional theory
Wang, GG; Zhou, YQ; Lin, H; Jing, ZF; Liu, HY; Zhu, FY
2020
Source PublicationPURE AND APPLIED CHEMISTRY
ISSN0033-4545
Volume92Issue:10Pages:1627-1641
Subtype期刊论文
AbstractThe structure of aq. sodium acetate solution (CH3COONa, NaOAc) was studied by X-ray scattering and density function theory (DFT). For the first hydrated layer of Na', coordination number (CN) between Na+ and O(W, I) decreases from 5.02 +/- 0.85 at 0.976 mol/L to 3.62 +/- 1.21 at 4.453 mol/L. The hydration of carbonyl oxygen (OC) and hydroxyl oxygen (OOC) of CH3COO- were investigated separately and the OC shows a stronger hydration bonds comparing with OOC. With concentrations increasing, the hydration shell structures of CH3COO- are not affected by the presence of large number of ions, each CH3COO- group binds about 6.23 +/- 2.01 to 7.35 +/- 1.73 water molecules, which indicates a relatively strong interaction between CH3COO- and water molecules. The larger uncertainty of the CN of Na+ and OC(OOC) reflects the relative looseness of Na-OC and Na-OOC ion pairs in aq. NaOAc solutions, even at the highest concentration (4.453 mol/L), suggesting the lack of contact ion pair (CIP) formation. In aq. NaOAc solutions, the so called "structure breaking" property of Na+ and CH3COO- become effective only for the second hydration sphere of bulk water. The DFT calculations of CH3COONa (H2O)(n=5-7) clusters suggest that the solvent-shared ion pair (SIP) structures appear at n = 6 and become dominant at n = 7, which is well consistent with the result from X-ray scattering.
KeywordRADIAL-DISTRIBUTION FUNCTIONS ALKALI-METAL IONS MOLECULAR-DYNAMICS BASIS-SETS HYDRATION DIFFRACTION WATER CARBOXYLATE STABILITY ANION
DOI10.1515/pac-2020-0402
Indexed BySCI ; EI
Language英语
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/33159
Collection中科院上海应用物理研究所2011-2020年
Affiliation1.Chinese Acad Sci, Qinghai Inst Salt Lakes, Xining 810008, Qinghai, Peoples R China
2.Chinese Acad Sci, Key Lab Comprehens & Highly Efficient Utilizat Sa, Xining 810008, Qinghai, Peoples R China
3.Key Lab Salt Lake Resources Chem Qinghai Prov, Xining 810008, Peoples R China
4.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
5.Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201204, Peoples R China
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Wang, GG,Zhou, YQ,Lin, H,et al. Structure of aqueous sodium acetate solutions by X-Ray scattering and density functional theory[J]. PURE AND APPLIED CHEMISTRY,2020,92(10):1627-1641.
APA Wang, GG,Zhou, YQ,Lin, H,Jing, ZF,Liu, HY,&Zhu, FY.(2020).Structure of aqueous sodium acetate solutions by X-Ray scattering and density functional theory.PURE AND APPLIED CHEMISTRY,92(10),1627-1641.
MLA Wang, GG,et al."Structure of aqueous sodium acetate solutions by X-Ray scattering and density functional theory".PURE AND APPLIED CHEMISTRY 92.10(2020):1627-1641.
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