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Microsolvation of LiBO2 in water: anion photoelectron spectroscopy and ab initio calculations
Zeng, Zhen1; Hou, Gao-Lei1; Song, Jian2; Feng, Gang1; Xu, Hong-Guang1; Zheng, Wei-Jun1
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2015
DOI10.1039/c5cp00020c
17期:14页:9135-9147
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Physics
关键词[WOS]ALKALI-HALIDE SOLUTIONS ; LITHIUM METABORATE ; SODIUM-CHLORIDE ; INTRACLUSTER REACTIONS ; MICROSCOPIC SOLVATION ; ELECTRON ATTACHMENT ; MAGNETIC-PROPERTIES ; COMPOUND FORMATION ; IR SPECTROSCOPY ; HIGH-PRESSURE
英文摘要The microsolvation of LiBO2 in water was investigated by conducting anion photoelectron spectroscopy and ab initio studies on the LiBO2(H2O)(n)(-)(n = 0-5) clusters. By comparing calculations with experiments, the structures of these clusters and their corresponding neutrals were assigned, and their structural evolutions were revealed. During the anionic structural evolution with n increasing to 5, hydroxyborate and metaborate channels were identified and the metaborate channel is more favorable. For the hydroxyborate structures, the anionic Li+-BO2- ion pair reacts with a water molecule to produce the LiBO(OH)(2)(-) moiety and three water molecules tend to dissolve this moiety. In the metaborate channel, two types of solvent-separated ion pair (SSIP) geometries were determined as the ring-type and linear-type. The transition from the contact ion pair (CIP) to the ring-type of SSIP starts at n = 3, while that to the linear-type of SSIP occurs at n = 4. In neutral LiBO2(H2O) n clusters, the first water molecule prefers to react with the Li+-BO2- ion pair to generate the LiBO(OH)(2) moiety, analogous to the bulk crystal phase of alpha-LiBO2 with two O atoms substituted by two OH groups. The Li-O distance in the LiBO(OH)(2) moiety increases with the increasing number of water molecules and elongates abruptly at n = 4. Our studies provide new insight into the initial dissolution of LiBO2 salt in water at the molecular level and may be correlated to the bulk state.
语种英语
WOS记录号WOS:000351933600068
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/146116
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China
2.Henan Normal Univ, Dept Phys, Xinxiang 453007, Henan, Peoples R China
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Zeng, Zhen,Hou, Gao-Lei,Song, Jian,et al. Microsolvation of LiBO2 in water: anion photoelectron spectroscopy and ab initio calculations[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2015,17(14):9135-9147.
APA Zeng, Zhen,Hou, Gao-Lei,Song, Jian,Feng, Gang,Xu, Hong-Guang,&Zheng, Wei-Jun.(2015).Microsolvation of LiBO2 in water: anion photoelectron spectroscopy and ab initio calculations.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,17(14),9135-9147.
MLA Zeng, Zhen,et al."Microsolvation of LiBO2 in water: anion photoelectron spectroscopy and ab initio calculations".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.14(2015):9135-9147.
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