Topology versus porosity: what can reticular chemistry tell us about free space in metal–organic frameworks?

Abstract

We present the results of a comprehensive geometrical and topological analysis of 3D coordination networks in 33,790 coordination polymers. We have found relations between topological descriptors and free space of...

A unified topology approach to dot-, rod-, and sheet-MOFs

“…However, a more precise description of topologies is essential in reticular chemistry synthesis planning, 1 analysis, and communication of the resulting structures. [9][10][11][12][13] Properties such as porosity and flexibility have recently been investigated using the topology approach, 14 and a special case of folding topologies has been identified. 15 However, rod-MOFs, and now sheet-MOFs, pose a particular problem because these are commonly analyzed in a different way from dot-MOFs.…”

Coordination Properties of Hydroxyisophthalic Acids: Topological Correlations, Synthesis, Structural Analysis, and Properties of New Complexes

“…However, the occurrence of the simplest topologies grows faster than the increasing number of structures because different coordination modes can give the same connectivity of different coordination networks. [28] A close disposition of donor atoms promotes the formation of metallic clusters, which often stabilize pores. The presence of water develops an H-bonded network.…”

“…Therefore, an increase in the number of structures is accompanied by the growth of the occurrence of well-known simplest topological types. [28] The complete coincidence of the coordination formula often gives isostructural series. [29] Thus the sample ligands form four series that are isoreticular up to the same coordination mode of a ligand.…”

Visualization and Quantification of Geometric Diversity in Metal–Organic Frameworks

“…Primary data were selected from the sample that was prepared for ref 13, filtering for all structures in which the coordination formula was AB 2 and the ligand (B) was two-connected. The "Experimental literature" to be processed was exported as CIFs from the CSD using the 1,262 entry refcodes and processed unchanged.…”

“…Topological analysis routines are wellestablished and are implemented in automated computer packages, such as ToposPro 10 and Systre, 11 and have been found to be useful predictors for a number of material properties. For example, by considering the deformability afforded by a given topology (i.e., the ability of a framework to distort geometrically without disrupting the net connectivity), one may predict the rigidness of a framework, 12 the tendency to interpenetrate, 13 and elastic properties. 14,15 Ultimately, by exploiting knowledge of how a given choice of node and linker will give rise to a particular topology, one can hope to design new MOFs.…”