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

作者：Zhang, Fangfang; Li, Keyan; Ratajczak, Henryk; Xue, Dongfeng^*

来源：Journal of Molecular Structure, 2010, 976(1-3): 69-72.

DOI：10.1016/j.molstruc.2010.01.021

• Hydrogen bond
• Valence electron distribution
• Inorganic crystal materials
• Original bond length

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.

• 出版日期2010-7-15
• 单位大连理工大学