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Pyrene-based metal organic frameworks

Pelin Kinik1, Amdreas Ortega-Guerrero1, Daniele Ongari1*, Christopher Ireland1, Berend Smit1

1 Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), CH-1951 Sion, Valais, Switzerland

* Corresponding authors emails: daniele.ongari@epfl.ch
DOI10.24435/materialscloud:yr-td [version v1]

Publication date: Nov 25, 2020

How to cite this record

Pelin Kinik, Amdreas Ortega-Guerrero, Daniele Ongari, Christopher Ireland, Berend Smit, Pyrene-based metal organic frameworks, Materials Cloud Archive 2020.147 (2020), doi: 10.24435/materialscloud:yr-td.

Description

Pyrene is one of the most widely investigated aromatic hydrocarbons due to its unique optical and electronic properties. Hence, pyrene-based ligands have been investigated for the synthesis of metal-organic frameworks (MOFs) in the last few years. This dataset collects the atomic structures of the pyrene-based MOFs discussed in Table 1 of Ref. 1. The crystal structures have been manually curated to resolve partial occupancies and remove solvent molecules. Charge-neutral structures were optimized using DFT following the CURATED protocol described in 10.1021/acscentsci.9b00619.

Files

File name Size Description
CIF_files.zip
MD5md5:0cb93d957899a65434bfa9d4a1726422
514.6 KiB CIF files for the manually cleaned structures (original) and for the DFT optimized structures + DDEC charges (for the method refer to: https://pubs.acs.org/doi/abs/10.1021/acscentsci.9b00619). Info file reporting the manual operations for the cleaning and references.
export_pyrene_mofs_22Sep20.aiida
MD5md5:39276215a33dfde71e1fc5569c169044
427.6 MiB AiiDA v1.3 database for the MOFs optimization. Exported using github.com/lsmo-epfl/discover-pyrene-mofs/make_export/create_groups_export.py.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

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Keywords

MOF Metal Organic Framework Pyrene ERC SNSF MARVEL/DD4

Version history:

2020.156 (version v2) Dec 01, 2020 DOI10.24435/materialscloud:z5-ct
2020.147 (version v1) [This version] Nov 25, 2020 DOI10.24435/materialscloud:yr-td