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Elucidating mechanochemical reactivity of a ternary halogen-bonded cocrystal system by computational and calorimetric studies

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dc.abstract.enDiscovery of a halogen-bonded ternary cocrystal of 1,3,5-trifluoro-2,4,6-triiodobenzene with pyrazine and triphenylphosphine sulfide has revealed a complex landscape of multicomponent phases, all achievable by mechanochemical interconversion. The observed solid-state reaction pathways were explained by periodic density-functional calculations and comprehensive intermolecular inter- action analysis, supported by dissolution calorimetry measurements.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorKumar, Lavanya
dc.contributor.authorDash, Sibannanda Gourisankar
dc.contributor.authorArhangelskis, Mihails
dc.contributor.authorCinčić, Dominik
dc.contributor.authorBregović, Nikola
dc.contributor.authorTrzybiński, Damian
dc.contributor.authorLeko, Katarina
dc.date.accessioned2024-01-24T22:46:34Z
dc.date.available2024-01-24T22:46:34Z
dc.date.issued2023
dc.description.financeNie dotyczy
dc.identifier.doi10.1039/D3CP04358D
dc.identifier.issn1463-9076
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/106061
dc.identifier.weblinkhttp://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP04358D
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofPhysical Chemistry Chemical Physics
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.titleElucidating mechanochemical reactivity of a ternary halogen-bonded cocrystal system by computational and calorimetric studies
dc.typeJournalArticle
dspace.entity.typePublication