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materialscloud:2020.147
Published November 25, 2020 | Version v1
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Pyrene-based metal organic frameworks

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

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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.

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Software
discover-pyrene-mofs

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