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题名: Microsolvation of LiBO2 in water: anion photoelectron spectroscopy and ab initio calculations
作者: Zeng, Zhen1;  Hou, Gao-Lei1;  Song, Jian2;  Feng, Gang1;  Xu, Hong-Guang1;  Zheng, Wei-Jun1
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2015
DOI: 10.1039/c5cp00020c
卷: 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
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.
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
语种: 英语
WOS记录号: WOS:000351933600068
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146116
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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