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Computational evaluation of halogen-bonded cocrystals enables prediction of their mechanochemical interconversion reactions

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dc.abstract.enPeriodic density-functional theory (DFT) calculations were used to predict the thermodynamic stability and the likelihood of interconversion between a series of halogen-bonded cocrystals. The outcomes of mechanochemical transformations were in excellent agreement with the theoretical predictions, demonstrating the power of periodic DFT as a method for designing solid-state mechanochemical reactions prior to experimental work. Furthermore, the calculated DFT energies were compared with experimental dissolution calorimetry measurements, marking the first such benchmark for the accuracy of periodic DFT calculations in modelling transformations of halogen-bonded molecular crystals.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorArhangelskis, Mihails
dc.contributor.authorTrzybiński, Damian
dc.contributor.authorKumar, Lavanya
dc.contributor.authorLeko, Katarina
dc.contributor.authorNemec, Vinko
dc.contributor.authorBregović, Nikola
dc.contributor.authorCinčić, Dominik
dc.date.accessioned2024-01-24T19:52:36Z
dc.date.available2024-01-24T19:52:36Z
dc.date.copyright2023-02-08
dc.date.issued2023
dc.description.accesstimeAT_PUBLICATION
dc.description.financeNie dotyczy
dc.description.number12
dc.description.versionFINAL_PUBLISHED
dc.description.volume14
dc.identifier.doi10.1039/D2SC06770F
dc.identifier.issn2041-6520
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/103472
dc.identifier.weblinkhttps://doi.org/10.1039/D2SC06770F
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofChemical Science
dc.relation.pages3140-3146
dc.rightsCC-BY
dc.sciencecloudnosend
dc.titleComputational evaluation of halogen-bonded cocrystals enables prediction of their mechanochemical interconversion reactions
dc.typeJournalArticle
dspace.entity.typePublication