Microscopic solvation of NaBO2 in water: anion photoelectron spectroscopy and ab initio calculations

被引：24

作者：

Feng, Yuan ^{[1
]}

Cheng, Min ^{[1
]}

Kong, Xiang-Yu ^{[1
]}

Xu, Hong-Guang ^{[1
]}

Zheng, Wei-Jun ^{[1
]}

机构：

[1] Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2011年 / 13卷 / 35期

关键词：

COUPLED-CLUSTER SINGLES; SODIUM-CHLORIDE; ION-PAIRS; SEA-SALT; CL; DISSOLUTION; CHEMISTRY; HYDRATION; NACL; BR;

D O I：

10.1039/c1cp20831d

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We 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.

引用

收藏

页码：15865 / 15872

页数：8

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