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Molecular electrostatic potential values as a tool for prediction of supramolecular interactions in coordination compounds

One of the primary challenges of crystal engineering is to deliver solids with a desired physical property or response. A deeper understanding of driving forces governing the recognition and association processes of molecules is a key step toward a more efficient design of new materials. The concepts introduced by M. C. Etter as set of three general rules predominantly tackle the self-assembly of small organic molecules through hydrogen bonds. According to these rules, the best hydrogen bond donor preferentially interacts with the best hydrogen bond acceptor. Molecular electrostatic potential values were suggested as a practical and fast way to rank affinities of hydrogen bond donors toward acceptors. This approach is also applicable for an explanation and prediction of other types of intermolecular interactions, halogen as well as hydrogen bonds. Although it is commonly used for strictly organic systems, there are only a few papers regarding the supramolecular interactions between metal complexes. In order to make this method applicable to a variety of inorganic systems including 1-D coordination polymers, we proposed a new approach for relatively fast calculation of molecular electrostatic potential values of such infinite polymeric chains [1]. By variationof the position of nitrogen atoms and groups on the aromatic rings of coordinated ligands and utilizing different transition metal ions, the strength of hydrogen and halogen bond donors and acceptors can be easily tuned resulting with different molecular recognition events. The obtained results have been rationalized in the context of calculated molecular electrostatic potential values in order to provide some general guidelines for a synthesis of crystalline coordination compounds with controllable elastic bending properties

Molecular electrostatic potential ; Intermolecular interactions ; Coordination compounds

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