Chain coordination polymers: topological taxonomy, basic correlations.
The one-periodic coordination polymers (CPs) attract a great attention due to their electron and ionic conductivity, adsorption, catalytic and magnetic properties . The exponential growth of the 1D complexes number indicates the persistent interest to them. However, accumulated crystallographic information is poorly used for finding general principals of their structural organization, developing the concept of their formation and searching correlations with properties. It requires further study and systematization in accordance to known crystallochemical descriptors and new ones. For example, the interesting parameters are the packing motif of rods and geometrical-topological characteristics of their external and internal cavities. The main goal of our work was to create the general geometrical-topological taxonomy for one-periodic coordination polymers.
Using ToposPro  we extracted from CSD (version 5.36) and analyzed crystal data for 26208 one-periodic coordination polymers. In result, we found the topological correlations driving structural organization of 1D coordination polymers. For example, we enumerated all observed rod-packings and probable relations between the local characteristics of inter-rod interactions and the type of packing. Interestingly, the same types of rod packings are observed for MOFs . Further, we classified the 1D CP according to their composition and topological types, as well as coordination properties of central atoms and ligands. The values of calculated descriptors were stored in the “Knowledge database” of coordination polymers and can be used in “Expert system” for prediction of new compounds with specified properties and composition . The results will be used for prediction of new structures and their properties.
Authors thank Russian government (grant No. 14.B25.31.0005) for support.
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