Hydrogen Bonds in Inorganic Chemistry: Application to Crystal Design

Structural characteristics of O — H ⋯ O hydrogen bonds in inorganic crystals were comprehensively investigated on the basis of a database study. It is shown that the multi-furcated hydrogen bonds are very common, therefore, the structures of hydrogen bonds in inorganic crystals are extremely flexible. The direction and distance preferences of hydrogen bonds were systematically analyzed through frequency distribution histograms and normalized spatial frequency distribution scatter plot. In addition, new bond valence parameters were proposed for O — H ⋯ O bonds in inorganic crystals fully taking into account the multi-furcated hydrogen bonds, which can be used to properly evaluate hydrogen bond strengths in inorganic crystals. The current work sheds some light on the usage of hydrogen bonds in inorganic crystal design.

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Three-dimensional hydrogen-bonded frameworks in organic crystals: a topological study

Acta Crystallographica Section B Structural Science ◽

10.1107/s0108768107033137 ◽

2007 ◽

Vol 63 (5) ◽

pp. 791-802 ◽

Cited By ~ 59

Author(s):

Igor A. Baburin ◽

Vladislav A. Blatov

Keyword(s):

Hydrogen Bonds ◽

Point Group ◽

Three Dimensional ◽

Group Symmetry ◽

Site Symmetry ◽

Organic Crystals ◽

Hydrogen Bond Pattern ◽

Crystal Design ◽

Symmetry Of Molecules ◽

Hydrogen Bonded

1551 homomolecular single hydrogen-bonded frameworks in organic crystals have been classified into 148 topological types of three-periodic nets. Different representations of hydrogen-bonded frameworks as nets of molecular centroids, edge or ring nets are discussed. To study the influence of hydrogen bonds on the topology of molecular packings, 42 270 molecular crystals without hydrogen bonds have been considered. The topologies of molecular packings are found to be independent of hydrogen bonding. Analysis of 231 homomolecular frameworks composed of crystallographically different molecules shows that molecules not related by symmetry tend to form the same hydrogen-bond pattern. The relations between net topological types, space-group symmetry of crystals, site symmetry and point-group symmetry of molecules are discussed. As a result, a set of rules for the crystal design of molecular frameworks is proposed.

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HYDROGEN BONDING CHARACTERISTICS OF CRYSTALLINE WATER IN INORGANIC CRYSTALS

Modern Physics Letters B ◽

10.1142/s021798490902206x ◽

2009 ◽

Vol 23 (31n32) ◽

pp. 3959-3966 ◽

Cited By ~ 2

Author(s):

FANGFANG ZHANG ◽

KEYAN LI ◽

DONGFENG XUE

Keyword(s):

Hydrogen Bonding ◽

Hydrogen Bonds ◽

Metal Cations ◽

Bond Lengths ◽

Bonding System ◽

Crystalline Environment ◽

Hydrogen Bonding System ◽

Crystalline Water ◽

Crystal Design ◽

Average Bond

From the chemical bond viewpoint, the microscopic characterstatics of hydrogen bonds in M i— OH 2⋯ 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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