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Computational chemistry methods as a tool for analysis and prediction of supramolecular interactions in coordination compounds

Today computational chemistry methods are used to interpret experimental observations and illustrate chemical concepts. However, applications of these principles are also chosen to predict structures, calculate molecular properties and to help us in design of new materials. Ferrocene peptide conjugates are unique by their properties to form intra- and intermolecular hydrogen bonds and mimicking secondary structures of proteins, especially turn-like motifs. In order to predict their secondary structures, we need to fully understand their conformational properties, employing experimental but also computational chemistry methods. Introduction of two ferrocene units can alter their conformational and optical properties in comparison with their mononuclear analogs. Delivery of materials with a targeted physical property or response is one of the primary challenges of practical crystal engineering. A deeper insight into supramolecular interactions, hydrogen and halogen bonds, can help us in targeting of specific molecular arrangements in three-dimensional architectures, thus resulting with desired properties of materials. Molecular electrostatic potential values are quite useful method for ranking affinities of hydrogen and halogen bond donors toward acceptors. This approach is very often used for purely organic systems, however it also becomes useful for the explanation of supramolecular interactions between metal complexes. In order to extend this approach from discrete single molecules to one-dimensional coordination polymers, for example Cd(II) halides equipped with functionalized pyridyl-based ligands, we proposed a new approach for relatively fast calculation of electrostatic potential values of such infinite chains.

coordination compounds, molecular electrostatic potential, ferrocene

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