Insights into the structure and stability of the carbonic acid dimer

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dc.citation.journalTitlePHYSICAL CHEMISTRY CHEMICAL PHYSICS
dc.contributor.authorMurillo, Juliana
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.issued2010-01-01
dc.description.abstractIn this paper we report the geometries and properties of 40 structural isomers located on the MP2/6-311++G** PES of the carbonic acid dimer. All six possible combinations of carbonic acid monomers were considered. The dimers are divided into six geometrical motifs. Our data suggests that combinations of anti-anti monomers do not necessarily lead to larger stabilization energies in the formation of the dimers. MP2 underestimates the relative binding energies with respect to CCSD(T) by as much as 3.2 kcal mol-1. At least 3 different dimers which may contribute to the stability of carbonic acid are predicted to have significant populations. Binding energy is only directly related to relative stability when comparing dimers formed from the same monomers. Overall stabilization is mainly dictated by attractive electrostatic interactions via cooperative polarization by virtue of the spatial arrangement of the dipole moment components along the polar bonds. Shorter O…H bond distances and larger bond orders predicted for the hydrogen bonds directed towards carbonyl groups make for stronger hydrogen bonding than in O…H bonds directed towards hydroxyl groups. © the Owner Societies.eng
dc.identifierhttps://eafit.fundanetsuite.com/Publicaciones/ProdCientif/PublicacionFrw.aspx?id=1431
dc.identifier.doi10.1039/c003520c
dc.identifier.issn14639076spa
dc.identifier.issn14639084spa
dc.identifier.otherWOS;000281613300042
dc.identifier.otherPUBMED;20640250
dc.identifier.otherSCOPUS;2-s2.0-77956306809
dc.identifier.urihttp://hdl.handle.net/10784/27129
dc.language.isoengeng
dc.publisherROYAL SOC CHEMISTRY
dc.relation.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-77956306809&doi=10.1039%2fc003520c&partnerID=40&md5=46a5037b2004d3bb7ee4dd98980bca3a
dc.rightshttps://v2.sherpa.ac.uk/id/publication/issn/1463-9076
dc.sourcePHYSICAL CHEMISTRY CHEMICAL PHYSICS
dc.subject.keywordcarbonic acideng
dc.subject.keywordarticleeng
dc.subject.keywordchemical structureeng
dc.subject.keywordchemistryeng
dc.subject.keywordconformationeng
dc.subject.keyworddimerizationeng
dc.subject.keywordhydrogen bondeng
dc.subject.keywordthermodynamicseng
dc.subject.keywordCarbonic Acideng
dc.subject.keywordDimerizationeng
dc.subject.keywordHydrogen Bondingeng
dc.subject.keywordModelseng
dc.subject.keywordMoleculareng
dc.subject.keywordMolecular Conformationeng
dc.subject.keywordThermodynamicseng
dc.titleInsights into the structure and stability of the carbonic acid dimereng
dc.typearticleeng
dc.typeinfo:eu-repo/semantics/articleeng
dc.typeinfo:eu-repo/semantics/publishedVersioneng
dc.typepublishedVersioneng
dc.type.localArtículospa

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