Chemical Modelling: Volume 12
Chemical bonding in solids: recovering chemical concepts in the realm of infinite periodic structures
Published:18 Nov 2015
Alexey I. Baranov, Robert Ponec, Miroslav Kohout, 2015. "Chemical bonding in solids: recovering chemical concepts in the realm of infinite periodic structures", Chemical Modelling: Volume 12, Michael Springborg, Jan-Ole Joswig
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Modern solid state chemistry is inconceivable without theoretical treatment of solids thanks to the availability of efficient and accurate computational methods. Since long time they were developed mainly by physicist's community and are deeply rooted in the formalism of reciprocal space, whereas connections to many familiar chemical concepts like bond orders, valences or multicenter bonding are not easy to establish. This chapter reports an overview of the recent developments in the field of the chemical bonding analysis of solids within quantum chemical topology approach, which easily enables not only to recover chemical entities from the abstract description of solid on the language of solid state physics, but also to rationalize their interactions in a chemically intuitive and appealing way. Presented are the consistent description of the formalism, its application to a simple analytical model of solid, which shed light on many findings, revealed by the bonding analysis of computation results, as well as a brief overview of the successful applications of the presented approach.