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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

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.