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学科主题: 物理化学
题名: Coordination Number of Li+ in Nonaqueous Electrolyte Solutions Determined by Molecular Rotational Measurements
作者: Yuan, Kaijun1, 2;  Bian, Hongtao2;  Shen, Yuneng1;  Jiang, Bo1;  Li, Jiebo2;  Zhang, Yufan2;  Chen, Hailong2;  Zheng, Junrong2
通讯作者: 郑俊荣
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
发表日期: 2014-04-03
DOI: 10.1021/jp500877u
卷: 118, 期:13, 页:3689-3695
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: The coordination number of Li+ in acetonitrile solutions was determined by directly measuring the rotational times of solvent molecules bound and unbound to it. The CN stretch of the Li+ bound and unbound acetonitrile molecules in the same solution has distinct vibrational frequencies (2276 cm(-1) vs 2254 cm(-1)). The frequency difference allows the rotation of each type of acetonitrile molecule to be determined by monitoring the anisotropy decay of each CN stretch vibrational excitation signal. Regardless of the nature of anions and concentrations, the Li+ coordination number was found to be 4-6 in the LiBF4 (0.2-2 M) and LiPF6 (1-2 M) acetonitrile solutions. However, the dissociation constants of the salt are dependent on the nature of anions. In 1 M LiBF4 solution, 53% of the salt was found to dissociate into Lit, which is bound by 4-6 solvent molecules. In 1 M LiPF6 solution, 72% of the salt dissociates. 2D IR experiments show that the binding between Li+ and acetonitrile is very strong. The lifetime of the complex is much longer than 19 ps.
关键词[WOS]: VIBRATIONAL ECHO SPECTROSCOPY ;  AQUEOUS-SOLUTIONS ;  LITHIUM ;  ION ;  SOLVATION ;  BATTERIES ;  ENERGY ;  COMPLEXES ;  DYNAMICS
语种: 英语
WOS记录号: WOS:000333948200023
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/144288
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, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Rice Univ, Dept Chem, Houston, TX 77005 USA

Recommended Citation:
Yuan, Kaijun,Bian, Hongtao,Shen, Yuneng,et al. Coordination Number of Li+ in Nonaqueous Electrolyte Solutions Determined by Molecular Rotational Measurements[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2014,118(13):3689-3695.
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