Publication date: Nov 25, 2020
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.
|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.|
MD5md5:39276215a33dfde71e1fc5569c169044Open this AiiDA archive on renkulab.io (https://renkulab.io/)
|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.|