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Self-assemblies of water molecules via hydrogen bonding in the solid state

The results presented are a part of the systematic studies on hydrogen bonding in small organic molecules and proteins. The analysis of water molecule clusters in the crystal structures of organic molecules and ice was based on data extracted from Cambridge Structural Database (version 5.25, November 2003 and updates). These clusters are systematized using the topology analysis. The cluster topology in the polymorphs of ice was also discussed. Topology of clusters and frequency of the particular species are discussed in view of theoretical predictions. The predicted low energy conformers are compared with the experimental data. Water molecule clusters are generated by hydrogen bonding and connected in 1D, 2D and 3D assemblies. The formation of hydrogen bonded water assemblies are of great importance in liquid state under extreme conditions, different ambient temperature and pressure. From topological and conformational aspects it is possible to compare water molecule hydrogen bonded clusters and covalently bound analogues. For illustration the (H2O)6 cluster is selected exhibiting different conformations that are analogous to cyclohexane (a chair, a sofa and a boat).

crystal water; hydrogen bond; self-assembly; CSD

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