Encapsulation of charged halogens by the 512 water cage

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dc.contributor.affiliationGómez, S., Scuola Normale Superiore, Classe di Scienze, Piazza dei Cavalieri 7, Pisa, 56126, Italy
dc.contributor.affiliationFlórez, E., Grupo de Materiales con Impacto, Mat&mpac, Facultad de Ciencias Básicas, Universidad de Medellín, Carrera 87 No. 30-65, Medellín, 050026, Colombia
dc.contributor.affiliationAcelas, N., Grupo de Materiales con Impacto, Mat&mpac, Facultad de Ciencias Básicas, Universidad de Medellín, Carrera 87 No. 30-65, Medellín, 050026, Colombia
dc.contributor.affiliationCappelli, C., Scuola Normale Superiore, Classe di Scienze, Piazza dei Cavalieri 7, Pisa, 56126, Italy
dc.contributor.affiliationHadad, C., Instituto de Química, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia
dc.contributor.affiliationRestrepo, A., Instituto de Química, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia
dc.contributor.authorGómez S
dc.contributor.authorFlórez E
dc.contributor.authorAcelas N
dc.contributor.authorCappelli C
dc.contributor.authorHadad C
dc.contributor.authorRestrepo A.
dc.date.accessioned2024-07-31T21:06:56Z
dc.date.available2024-07-31T21:06:56Z
dc.date.issued2024
dc.descriptionThis study focuses on the encapsulation of the entire series of halides by the 512 cage of twenty water molecules and on the characterization of water to water and water to anion interactions. State-of-the-art computations are used to determine equilibrium geometries, energy related quantities, and thermal stability towards dissociation and to dissect the nature and strength of intermolecular interactions holding the clusters as stable units. Two types of structures are revealed: heavily deformed cages for F− indicating a preference for microsolvation, and slightly deformed cages for the remaining anions indicating a preference for encapsulation. The primary variable dictating the properties of the clusters is the charge density of the central halide, with the most severe effects observed for the F− case. For the remaining halides, the anion may be safely viewed as a sort of “big electron” with little local disruptive power, enough to affect the network of non-covalent hydrogen bonds in the cage, but not enough to break it. Gibbs energies for dissociation either into cavity and halide or into water molecules and halide suggest that, in a similar way as to methane clathrate, a more weakly bonded complex that has been detected in the gas phase, all halide containing clathrate-like structures should be amenable to experimental detection in the gas phase at moderate temperature and pressure conditions. © 2024 The Royal Society of Chemistry.
dc.identifier.doi10.1039/d4cp01340a
dc.identifier.instnameinstname:Universidad de Medellínspa
dc.identifier.issn14639076
dc.identifier.reponamereponame:Repositorio Institucional Universidad de Medellínspa
dc.identifier.repourlrepourl:https://repository.udem.edu.co/
dc.identifier.urihttp://hdl.handle.net/11407/8417
dc.language.isoeng
dc.publisherRoyal Society of Chemistryspa
dc.publisher.facultyFacultad de Ciencias Básicasspa
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85193601733&doi=10.1039%2fd4cp01340a&partnerID=40&md5=313d8bc4d11ec69ae3e9c8a16b6ec20d
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dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.sourcePhysical Chemistry Chemical Physics
dc.sourcePhys. Chem. Chem. Phys.
dc.sourceScopus
dc.subjectDissociationeng
dc.subjectGas hydrateseng
dc.subjectGaseseng
dc.subjectHydrationeng
dc.subjectHydrogen bondseng
dc.subjectMoleculeseng
dc.subjectEnergyeng
dc.subjectEquilibrium geometrieseng
dc.subjectGas-phaseseng
dc.subjectHeavily deformedeng
dc.subjectIntermolecular interactionseng
dc.subjectMicrosolvationeng
dc.subjectPropertyeng
dc.subjectState of the arteng
dc.subjectWater cageeng
dc.subjectWater moleculeeng
dc.subjectNegative ionseng
dc.titleEncapsulation of charged halogens by the 512 water cageeng
dc.typearticle
dc.type.localArtículospa
dc.type.versioninfo:eu-repo/semantics/publishedVersion

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