Artykuł w czasopiśmie
Brak miniatury
Licencja
ClosedAccessDostęp zamknięty
 

Three new polymorphs of 1,8-diacetylpyrene: a material with packing-dependent luminescence properties and a testbed for crystal structure prediction

Uproszczony widok
cris.lastimport.scopus2024-02-12T19:38:30Z
dc.abstract.en1,8-Diacetylpyrene (2′′AP) is an aromatic compound exhibiting aggregation-induced emission enhancement, with crystal structure predominantly stabilized by dispersive interactions. It was claimed to have a single stable crystal form uniquely defined by its chemistry. Here we demonstrate the existence of three more polymorphs with distinct optical properties, two of them obtained at high pressure (atcirca0.5 GPa). For all four polymorphs we present structures determined by single-crystal X-ray diffraction, and correlate DFT electronic structure calculations with Raman spectroscopy and UV-vis fluorescence experiments to elucidate impact of molecular arrangements on their optical properties. We also report Crystal Structure Prediction (CSP) study which indicates that such polymorphism could have been anticipated. We postulate that more widespread application of CSP in combination with electronic structure methods should be used to identify potential new functional materials even for already known moderate-size organic compounds.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorTchoń, Daniel
dc.contributor.authorPiotrowski, Piotr
dc.contributor.authorSugden, Isaac
dc.contributor.authorBowskill, David
dc.contributor.authorMakal, Anna
dc.date.accessioned2024-01-26T10:52:54Z
dc.date.available2024-01-26T10:52:54Z
dc.date.issued2021
dc.description.financePublikacja bezkosztowa
dc.description.number7
dc.description.volume9
dc.identifier.doi10.1039/D0TC05522K
dc.identifier.issn2050-7534
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/123383
dc.identifier.weblinkhttp://pubs.rsc.org/en/content/articlepdf/2021/TC/D0TC05522K
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofJournal of Materials Chemistry C
dc.relation.pages2491-2503
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.titleThree new polymorphs of 1,8-diacetylpyrene: a material with packing-dependent luminescence properties and a testbed for crystal structure prediction
dc.typeJournalArticle
dspace.entity.typePublication