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Hierarchy of Intermolecular Interactions in Highly Luminescent Pyrenyl-Pyrazole-Aldehyde

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dc.abstract.enThe intricacies of the crystal structure and the hierarchy of intermolecular interactions in a highly luminescent pyrene-pyrazole-Aldehyde (PPPcA) are hereby analyzed by means of experimental charge density analysis, periodic DFT calculations, and high-pressure crystallography. Luminescent properties of the material under pressure up to 6 GPa are reported. Several intermolecular interactions in the crystal structure of PPPcA are identified and found to be significant based on their energies and mechanical properties of the material, a pair of C-H···O hydrogen bonds in particular. However, the presence of any single strong intermolecular interaction cannot automatically warrant changes in luminescent properties of a crystal, as shown in the present case
dc.affiliationUniwersytet Warszawski
dc.contributor.authorMakal, Anna
dc.contributor.authorTchoń, Daniel
dc.contributor.authorGajda, Roman
dc.date.accessioned2024-01-25T03:08:25Z
dc.date.available2024-01-25T03:08:25Z
dc.date.issued2022
dc.description.financePublikacja bezkosztowa
dc.identifier.doi10.1021/ACS.CGD.2C01106
dc.identifier.issn1528-7483
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/108442
dc.identifier.weblinkhttps://pubs.acs.org/doi/pdf/10.1021/acs.cgd.2c01106
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofCrystal Growth & Design
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.titleHierarchy of Intermolecular Interactions in Highly Luminescent Pyrenyl-Pyrazole-Aldehyde
dc.typeJournalArticle
dspace.entity.typePublication