Distinguishing Metal–Organic Frameworks

[Image: see text] We consider two metal–organic frameworks as identical if they share the same bond network respecting the atom types. An algorithm is presented that decides whether two metal–organic frameworks are the same. It is based on distinguishing structures by comparing a set of descriptors...

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Detalles Bibliográficos
Autores principales: Barthel, Senja, Alexandrov, Eugeny V., Proserpio, Davide M., Smit, Berend
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5843951/
https://www.ncbi.nlm.nih.gov/pubmed/29541002
http://dx.doi.org/10.1021/acs.cgd.7b01663
Descripción
Sumario:[Image: see text] We consider two metal–organic frameworks as identical if they share the same bond network respecting the atom types. An algorithm is presented that decides whether two metal–organic frameworks are the same. It is based on distinguishing structures by comparing a set of descriptors that is obtained from the bond network. We demonstrate our algorithm by analyzing the CoRe MOF database of DFT optimized structures with DDEC partial atomic charges using the program package ToposPro.

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