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Tunable dipole induced hydrogen bonds between a hydrogen molecule and alkali halides

文献类型：期刊论文

作者Zhu, Haiyan1,2,3; Huang, Bolong1,2; Li, Jianfu1,2; Jiang, Zhenyi3; Wang, Bo4; Wang, Zhigang4; Zhang, Rui-Qin1,2
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
出版日期2015
卷号17页码:20361-20367
ISSN号1463-9076
DOI10.1039/c5cp02598b
英文摘要Hydrogen bonding (HB) systems are known to be X-H center dot center dot center dot Y type complexes, which are called conventional HB systems if the X and Y are strongly electronegative atoms such as O, N and halides or unconventional systems if the X is replaced by C. In this study, we devise a new dipole-induced HB that is formed between a hydrogen molecule and an alkali halide using ab initio calculations. The HB is depicted as H-H center dot center dot center dot Y-M, in which MY are alkali halides. Analysis of the possible structures and properties of the proposed compounds, including their geometries, frequencies, bond strength, and natural charge distribution, as well as a topological analysis of electronic density, shows that the large dipole moment of the Y-M molecule is responsible for the generation of the proposed HB. We also find that the strength of HB can be tuned by adopting MY with various polarities. We hope that our findings could provide a new insight into HB.
WOS关键词AB-INITIO CALCULATIONS ; PI-INTERACTIONS ; METAL AMIDOBORANES ; INFRARED-SPECTRUM ; ANION COMPLEX ; SOLID-STATE ; BENZENE ; CHEMISTRY ; STRENGTH ; DFT
资助项目Research Grants Council of the Hong Kong Special Administrative Region (HKSAR)[CityU 103913] ; Ministry of Science and Technology of China through the 973-Project[2012CB619401] ; Natural Science Foundation of China[11204239] ; Natural Science Foundation of Shanxi[2011JM6005]
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000358729300033
出版者ROYAL SOC CHEMISTRY
资助机构Research Grants Council of the Hong Kong Special Administrative Region (HKSAR) ; Ministry of Science and Technology of China through the 973-Project ; Natural Science Foundation of China ; Natural Science Foundation of Shanxi
源URL[http://119.78.100.186/handle/113462/40368]  
专题中国科学院近代物理研究所
通讯作者Zhang, Rui-Qin
作者单位1.City Univ Hong Kong, Dept Phys & Mat Sci, Hong Kong, Hong Kong, Peoples R China
2.City Univ Hong Kong, CFP, Hong Kong, Hong Kong, Peoples R China
3.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China
4.Jilin Univ, Inst Atom & Mol Phys, Changchun 130012, Peoples R China
推荐引用方式
GB/T 7714		 Zhu, Haiyan,Huang, Bolong,Li, Jianfu,et al. Tunable dipole induced hydrogen bonds between a hydrogen molecule and alkali halides[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2015,17:20361-20367.
APA Zhu, Haiyan.,Huang, Bolong.,Li, Jianfu.,Jiang, Zhenyi.,Wang, Bo.,...&Zhang, Rui-Qin.(2015).Tunable dipole induced hydrogen bonds between a hydrogen molecule and alkali halides.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,17,20361-20367.
MLA Zhu, Haiyan,et al."Tunable dipole induced hydrogen bonds between a hydrogen molecule and alkali halides".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17(2015):20361-20367.

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来源：近代物理研究所

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