From Topological Descriptors to Expert Systems: A Route to Predictable Materials

Design and synthesis of coordination polymers with Cu(ii) and heterocyclic N-oxides

“…31–38 These characteristics and relations compose the knowledge base for coordination compounds and enable the prediction of topologies and geometries of new structures constructed from topologically similar SBUs which is a goal of reticular chemistry. 39–45 Therefore, we used ToposPro in screening the Cambridge Structural Database (CSD) for Cu( i , ii ) (mainly Cu( ii )) coordination compounds with heterocyclic ligands containing N -oxide groups (O←NC 2 ), which enables us to make their topological analysis and use the topological relations in the design of new coordination networks with 1-hydroxoimidazole-3-oxides as ligands and Cu( ii ) as the coordination center.…”