Hydrogen bonds in inorganic crystals: A microscopic study on the valence electron distribution of hydrogen in O-H center dot center dot center dot O systems
发布时间：2019-03-09
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- 论文类型：
- 期刊论文
- 发表时间：
- 2010-07-15
- 发表刊物：
- JOURNAL OF MOLECULAR STRUCTURE
- 收录刊物：
- SCIE
- 文献类型：
- J
- 卷号：
- 976
- 期号：
- 1-3,SI
- 页面范围：
- 69-72
- ISSN号：
- 0022-2860
- 关键字：
- Hydrogen bond; Valence electron distribution; Inorganic crystal materials; Original bond length
- 摘要：
- From the chemical bond viewpoint, we scrutinized the valence electron distribution of hydrogen in O-H center dot center dot center dot O systems in inorganic crystals. The influence of different crystalline environments on the original O-H bond lengths d(0) of O-H center dot center dot center dot O hydrogen bonds was quantitatively expressed by a function of d(0) versus the length of the constituent bonds. It is clearly shown that the valence electron distribution of hydrogen is affected evidently by the detailed environments of the O-H center dot center dot center dot O systems and the results agree well with the bond valence sum rule. Furthermore, the shortest O-H length in crystals is predicted to be 0.806 angstrom which is consistent with the value of 0.798 angstrom detected by neutron diffraction measurements. The current work establishes a bridge between structure and microscopic properties of hydrogen bonds, which can give us a useful clue to the utilization of hydrogen bonds in the design of inorganic functional materials. (C) 2010 Elsevier B.V. All rights reserved.
- 第一作者
- Zhang, Fangfang
- 合写作者
- Li, Keyan,Ratajczak, Henryk,Xue, Dongfeng
- 通讯作者
- Xue, DF (reprint author), Dalian Univ Technol, Sch Chem Engn, Dept Mat Sci & Chem Engn, 158 Zhongshan Rd, Dalian 116012, Peoples R China.