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Reactivity of the superhalogen/superalkali ion encapsulating C60 fullerenes

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dc.abstract.enThe Diels–Alder cycloaddition reaction between 1,3-cyclohexadiene and a series of C60 fullerenes with encapsulated (super)alkali/(super)halogen species (Li+@C60, Li2F+@C60, Cl−@C60, and LiF2−@C60) was explored by means of DFT calculations. The reactivity of the ion encapsulating systems was compared to that of the parent C60 fullerene. Significant enhancement in reactivity was found for cation-encapsulating Li+/Li2F+@C60 complexes. The cycloadduct formed by LiF2−@C60 was found to be the most thermodynamically favorable among the studied ones. In contrast, encapsulation of Cl− anions disfavors the cycloaddition reaction both kinetically and thermodynamically. Higher activation energy barrier and less stability of the reaction product in the case of Cl−@C60 were associated with the higher deformation energies of the fullerene cage and the lower interaction energy between the reactants in comparison with the other studied complexes.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorSolà, Miquel
dc.contributor.authorStasyuk, Anton
dc.contributor.authorGeorge, Gibu
dc.date.accessioned2024-01-25T18:47:21Z
dc.date.available2024-01-25T18:47:21Z
dc.date.issued2022
dc.description.financeNie dotyczy
dc.description.number1
dc.description.volume51
dc.identifier.doi10.1039/D1DT03577K
dc.identifier.issn1477-9226
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/117911
dc.identifier.weblinkhttp://pubs.rsc.org/en/content/articlepdf/2022/DT/D1DT03577K
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofDalton Transactions
dc.relation.pages203-210
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.titleReactivity of the superhalogen/superalkali ion encapsulating C60 fullerenes
dc.typeJournalArticle
dspace.entity.typePublication