High-Throughput Topological Analysis of Rod Metal–Organic Frameworks

Abstract

We present a new algorithmic approach to systematically identify and topologically classify rod-shaped metal–organic frameworks (MOFs). We propose a formal definition of rod unit to be used for high-throughput large-scale computer analysis of MOFs. The definition is based on comparing the sizes of atomic cycles over the framework and discrimination of intra- and inter-rod connections. With this definition, we developed a workflow, which enabled us to identify 6419 rod MOFs in the Cambridge Structural Database. We propose a three-level hierarchical classification system, which operates the overall framework topology, the rod topology (both full and simplified), and the net topology for unidirectional rod packings. An examination of these levels identified 2149 framework topological types, 790 simplified rod topologies, and 68 rod net motifs. All topological classifications are available at our TopCryst Internet resource. Correlations between metal coordination centers, rod and framework topologies were revealed and described. These correlations can be used for the design of new MOF materials with desired structural and functional properties.