Abstract
Any substance is an assembly of interacting atoms, molecules or ions. Types of the interactions are usually associated with the chemical composition of a substance. Thus atoms of noble gases or many organic compounds interact with van der Waals forces in molecular crystals, structures of salts are dominated by electrostatic interactions, and silicon or diamond crystals are in fact huge covalently bonded molecules. Both the interactions and properties can change at varying thermodynamic conditions. Such changes of properties can be subtle and monotonous, but also abrupt and drastic 1,2 for example an insulator can become a semi- or a superconductor, a paraelectric can turn into a ferroelectric, a paramagnet into a ferromagnet, a dielectric into a metal, a fluid into superfluid, a gas into plasma, a crystal can suddenly become longer by nearly 50% 3. Most of materials sciences and technologies nowadays are soundly based on the knowledge of the interactions between atoms, ions or molecules. It is also important to understand the role of the interactions for transformations of the substances and their properties. This knowledge is essential for verifying theories on solid-state chemistry and physics, for predicting properties of a substance at varied thermodynamic conditions, to model structural changes at the transition point, and also to identify and to synthesise a substance of requested properties. In the following chapter the role of hydrogen bonds for properties of substances, transformations of their structures, as well as the detailed analysis of the hydrogen bond geometry at phase transitions are discussed. It will be shown that hydrogen bonds are convenient objects for investigating structural transformations, for describing these transformations analytically, and for understanding their origins and mechanisms. Owing to relatively simple structure of hydrogen bonds, their geometrical transformations can be explicitly analysed as a set of trigonometric equations, provided that the electronic structures of the donor and acceptor atoms do not change. The results can be applied to many other substances, irrespective to the nature of interactions in their structures.
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Katrusiak, A. (1999). Modelling Hydrogen-Bonded Structures at Thermodynamical Transformations. In: Braga, D., Grepioni, F., Orpen, A.G. (eds) Crystal Engineering: From Molecules and Crystals to Materials. NATO Science Series, vol 538. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-4505-3_22
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DOI: https://doi.org/10.1007/978-94-011-4505-3_22
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