Topological analysis of MOFs 

In this lesson we will describe how you can use ToposPro to perform a comprehensive topological analysis of MOFs. We will show how to do the analysis, how to simplify the structure, how to make different structure representations and how to classify the corresponding nets.

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List of papers

Blatov V. A., Shevchenko A.P., Proserpio D.M. Applied topological analysis of crystal structures with the program package ToposPro. Crystal Growth & Design, 2014, 14, 3576–3586. doi:10.1021/cg500498k

Blatov V.A. Voronoi-Dirichlet polyhedra in crystal chemistry: theory and applications. Crystallography Reviews, 2004, 10, 249–318. doi:10.1080/08893110412331323170

Alexandrov E.V., Blatov V.A., Kochetkov A.V., Proserpio D.M. Underlying nets in three-periodic coordination polymers: topology, taxonomy and prediction from a computer-aided analysis of the Cambridge Structural Database. CrystEngComm, 2011, 13, 3947–3958. doi:10.1039/C0CE00636J

Blatov V.A., O’Keeffe M., Proserpio D. M. Vertex-, Face-, Point-, Schlafli-, and Delaney-symbols in Nets, Polyhedra and Tilings: Recommended Terminology. CrystEngComm, 2010, 12, 44–48. doi:10.1039/B910671E

Blatov V.A., Carlucci L., Ciani G., Proserpio D. M. Interpenetrating metal-organic and inorganic 3D networks: a computer-aided systematic investigation. Part I. Analysis of the Cambridge Structural Database. CrystEngComm, 2004, 6, 377–395. doi:10.1039/B409722J

Alexandrov E.V., Blatov V.A., Proserpio D.M. A topological method for classification entanglements in crystal networks. Acta Crystallographica Section A, 2012, 68, 484–493. doi:10.1107/S0108767312019034

Tags: ToposPro, MOF, Metal–organic framework, Topological analysis, Underlying net, Classification, Interpenetration of MOFs.

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