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Microsolvation of F-

dc.creatorFlorez E.spa
dc.creatorAcelas N.spa
dc.creatorRamírez F.spa
dc.creatorHadad C.spa
dc.creatorRestrepo A.spa
dc.date.accessioned2018-10-31T13:44:21Z
dc.date.available2018-10-31T13:44:21Z
dc.date.created2018
dc.identifier.issn14639076
dc.identifier.urihttp://hdl.handle.net/11407/4880
dc.descriptionA staggering structural diversity for the microsolvation of F- with up to six water molecules is uncovered in this work. Given the structural variety and the proximity in energy among several local minima, we show here that in order to match available experimental data, statistical averages over contributing structures are needed, rather than assigning experimental values to isolated structures. Our results suggest that the formal charge in F- is strong enough as to induce partial and total dissociation of water molecules and to alter the nature of the surrounding network of water to water hydrogen bonds. We provide an extensive analysis of bonding interactions under the NBO and QTAIM formalisms, our main results suggest a complex interplay between ionic and covalent characters for the F?H interactions as a function of the separation between the atoms. © 2018 the Owner Societies.spa
dc.language.isoeng
dc.publisherRoyal Society of Chemistryspa
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85044830908&doi=10.1039%2fc8cp00819a&partnerID=40&md5=52959a663f6308fd23d908e0a671c159spa
dc.sourceScopusspa
dc.titleMicrosolvation of F-spa
dc.typeArticleeng
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.publisher.programCiencias Básicasspa
dc.contributor.affiliationFlorez, E., Universidad de Medellín;Acelas, N., Universidad de Medellín;Ramírez, F., Universidad de Antioquia;Hadad, C., Universidad de Antioquia;Restrepo, A., Universidad de Antioquiaspa
dc.identifier.doi10.1039/c8cp00819a
dc.relation.citationvolume20
dc.relation.citationissue13
dc.relation.citationstartpage8909
dc.relation.citationendpage8916
dc.publisher.facultyFacultad de Ciencias Básicasspa
dc.relation.ispartofesPhysical Chemistry Chemical Physicsspa
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dc.type.versioninfo:eu-repo/semantics/publishedVersion
dc.type.driverinfo:eu-repo/semantics/article


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