Abstract
From the chemical bond viewpoint, the microscopic characterstatics of hydrogen bonds in Mi— OH2⋯ 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 — OH and H ⋯ 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, [Formula: see text] and [Formula: see text]. 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.
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