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Microscopic solvation of NaBO2 in water: anion photoelectron spectroscopy and ab initio calculations
Feng, Yuan; Cheng, Min; Kong, Xiang-Yu; Xu, Hong-Guang; Zheng, Wei-Jun
2011
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
Volume13Issue:35Pages:15865-15872
AbstractWe investigated the microscopic solvation of NaBO2 in water by conducting photoelectron spectroscopy and ab initio studies on NaBO2-(H2O)(n) (n = 0-4) clusters. The vertical detachment energy (VDE) of NaBO2- is estimated to be 1.00 +/- 0.08 eV. The photoelectron spectra of NaBO2-(H2O)(1) and NaBO2-(H2O)(2) are similar to that of bare NaBO2-, except that their VDEs shift to higher electron binding energies (EBE). For the spectra of NaBO2-(H2O)(3) and NaBO2-(H2O)(4), a low EBE feature appears dramatically in addition to the features observed in the spectra of NaBO2-(H2O)(0-2). Our study shows that the water molecules mainly interact with the BO2- unit in NaBO2-(H2O)(1) and NaBO2-(H2O)(2) clusters to form Na-BO2-(H2O)(n) type structures, while in NaBO2-(H2O)(3) and NaBO2-(H2O)(4) clusters, the water molecules can interact strongly with the Na atom, therefore, the Na-BO2-(H2O)(n) and Na(H2O)(n)center dot center dot center dot BO2- types of structures coexist. That can be seen as an initial step of the transition from a contact ion pair (CIP) structure to a solvent-separated ion pair (SSIP) structure for the dissolution of NaBO2.
DOI10.1039/c1cp20831d
Indexed BySCI
Language英语
WOS IDWOS:000294167700017
PublisherROYAL SOC CHEMISTRY
Citation statistics
Cited Times:16[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/73010
Collection中国科学院化学研究所
Corresponding AuthorZheng, Wei-Jun
AffiliationChinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Feng, Yuan,Cheng, Min,Kong, Xiang-Yu,et al. Microscopic solvation of NaBO2 in water: anion photoelectron spectroscopy and ab initio calculations[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2011,13(35):15865-15872.
APA Feng, Yuan,Cheng, Min,Kong, Xiang-Yu,Xu, Hong-Guang,&Zheng, Wei-Jun.(2011).Microscopic solvation of NaBO2 in water: anion photoelectron spectroscopy and ab initio calculations.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,13(35),15865-15872.
MLA Feng, Yuan,et al."Microscopic solvation of NaBO2 in water: anion photoelectron spectroscopy and ab initio calculations".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 13.35(2011):15865-15872.
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