Understanding microsolvation of Li+: Structural and energetical analyses

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dc.citation.journalTitlePHYSICAL CHEMISTRY CHEMICAL PHYSICS
dc.contributor.authorRomero, Jonathan
dc.contributor.authorReyes, Andres
dc.contributor.authorDavid, Jorge
dc.contributor.authorRestrepo, Albeiro
dc.contributor.departmentUniversidad EAFIT. Departamento de Ciencias Básicas
dc.contributor.researchgroupElectromagnetismo Aplicado (Gema)spa
dc.date.accessioned2021-03-23T21:39:00Z
dc.date.available2021-03-23T21:39:00Z
dc.date.issued2011-09-07
dc.description.abstractA stochastic exploration of the quantum conformational space for the (H2O)nLi+, n = 3, 4, 5 complexes produced 32 molecular clusters at the B3LYP/6-311++G** and MP2/6- 311++G** levels. The first solvation shell is predicted to comprise a maximum of 4 water molecules. Energy decomposition analyses were performed to determine the relationship between the geometrical features of the complexes and the types of interactions responsible for their stabilization. Our findings reveal that electrostatic interactions are major players determining the structures and relative stabilities of the clusters. The formal charge on the Li atom leads to two distinct types of hydrogen bonds, scattered in a wide range of distances (1.61-2.32 Å), in many cases affording H-bonds that are considerably larger and considerably shorter than those in pure water clusters (typically ~1.97 Å). © 2011 The Owner Societies.eng
dc.identifierhttps://eafit.fundanetsuite.com/Publicaciones/ProdCientif/PublicacionFrw.aspx?id=1403
dc.identifier.doi10.1039/c1cp20903e
dc.identifier.issn14639076spa
dc.identifier.issn14639084spa
dc.identifier.otherWOS;000293860500050
dc.identifier.otherPUBMED;21792439
dc.identifier.otherSCOPUS;2-s2.0-80051717732
dc.identifier.urihttp://hdl.handle.net/10784/27125
dc.language.isoengeng
dc.publisherROYAL SOC CHEMISTRY
dc.relation.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-80051717732&doi=10.1039%2fc1cp20903e&partnerID=40&md5=19c9a8c4eb67f90cdefde96de1a78f5e
dc.rightshttps://v2.sherpa.ac.uk/id/publication/issn/1463-9076
dc.sourcePHYSICAL CHEMISTRY CHEMICAL PHYSICS
dc.subject.keywordCATIONS INFRARED-SPECTROSCOPYeng
dc.subject.keywordAB-INITIO CALCULATIONSeng
dc.subject.keywordELECTRONIC-STRUCTUREeng
dc.subject.keywordWATER CLUSTERSeng
dc.subject.keywordDENSITYeng
dc.subject.keywordLITHIUMeng
dc.subject.keywordIONSeng
dc.subject.keywordNAeng
dc.subject.keywordCSeng
dc.subject.keywordSPECTRAeng
dc.titleUnderstanding microsolvation of Li+: Structural and energetical analyseseng
dc.typearticleeng
dc.typeinfo:eu-repo/semantics/articleeng
dc.typeinfo:eu-repo/semantics/publishedVersioneng
dc.typepublishedVersioneng
dc.type.localArtículospa

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