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论文类型：期刊论文

发表时间：2009-12-30

发表刊物：3rd International Symposium on Fuctional Materials

收录刊物：SCIE、CPCI-S、Scopus

卷号：23

期号：31-32

页面范围：3959-3966

ISSN号：0217-9849

关键字：Hydrogen bond; original bond length; crystalline water; hydrogen bonding capability

摘要：From the chemical bond viewpoint, the microscopic characterstatics of hydrogen bonds in M(i)-OH(2)center dot center dot center dot O (M is the metal cation coordinated to water molecule and i is the number of M) systems were comprehensively studied. It is shown that the original O-H and H center dot center dot center dot O bond lengths of each hydrogen bonding system are evidently influenced by the crystalline environment and strongly dependent on the corresponding average bond lengths of each system, (d) over bar (O-H) and (d) over bar (H center dot center dot center dot O). Furthermore, the hydrogen bonding capability of water molecules coordinated to various metal cations was properly estimated and found to be related to the ionic electronegativities of these metal cations. The current work provides a useful route to calculating hydrogen bond valences within reasonable accuracy and sheds light on the rational utilization of hydrogen bonds in crystal design.