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Indexed by:期刊论文

Date of Publication:2009-12-30

Journal:3rd International Symposium on Fuctional Materials

Included Journals:SCIE、CPCI-S、Scopus

Volume:23

Issue:31-32

Page Number:3959-3966

ISSN No.:0217-9849

Key Words:Hydrogen bond; original bond length; crystalline water; hydrogen bonding capability

Abstract: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.