An orbital and electron density analysis of weak interactions in ethanol-water, methanol-water, ethanol and methanol small clusters

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dc.contributor.affiliationInstitute of Chemistry, University of Antioquia, Calle 67, No. 53 - 108, A.A. 1226, Medellín, Colombiaspa
dc.contributor.affiliationDepartment of Chemistry, University of Adelaide, SA 5005, Australiaspa
dc.contributor.affiliationDepartment of Basic Sciences, University of Medellin, Carrera 87, No. 30 - 65, Medellín, Colombiaspa
dc.contributor.authorMejia S.M.
dc.contributor.authorFlorez E.
dc.contributor.authorMondragon F.
dc.date.accessioned2015-10-09T13:17:52Z
dc.date.available2015-10-09T13:17:52Z
dc.date.issued2012
dc.descriptionA computational study of (ethanol)n-water, n = 1 to 5 heteroclusters was carried out employing the B3LYP/6-31+G(d) approach. The molecular (MO) and atomic (AO) orbital analysis and the topological study of the electron density provided results that were successfully correlated. Results were compared with those obtained for (ethanol)n, (methanol)n, n = 1 to 6 clusters and (methanol)n-water, n = 1 to 5 heteroclusters. These systems showed the same trends observed in the (ethanol)n-water, n = 1 to 5 heteroclusters such as an O-O distance of 5 Å to which the O-H-O hydrogen bonds (HBs) can have significant influence on the constituent monomers. The HOMO of the hetero(clusters) is less stable than the HOMO of the isolated alcohol monomer as the hetero(cluster) size increases, that destabilization is higher for linear geometries than for cyclic geometries. Changes of the occupancy and energy of the AO are correlated with the strength of O-H-O and C-H-O HBs as well as with the proton donor and/or acceptor character of the involved molecules. In summary, the current MO and AO analysis provides alternative ways to characterize HBs. However, this analysis cannot be applied to the study of H-H interactions observed in the molecular graphs. © 2012 American Institute of Physics.eng
dc.identifier.doi10.1063/1.3701563
dc.identifier.issn219606
dc.identifier.urihttp://hdl.handle.net/11407/1362
dc.language.isoeng
dc.relation.ispartofJournal of Chemical Physics, 2012, volume 136, issue 14eng
dc.relation.isversionofhttp://www.scopus.com/inward/record.url?eid=2-s2.0-84859966326&partnerID=40&md5=4f7da74d409f2b5d00596402e3bb84d3
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.sourceScopusspa
dc.subject.proposalComputational studieseng
dc.subject.proposalElectron density analysiseng
dc.subject.proposalEthanol-watereng
dc.subject.proposalHeteroclusterseng
dc.subject.proposalLinear geometryeng
dc.subject.proposalMethanol-watereng
dc.subject.proposalMolecular graphseng
dc.subject.proposalOrbital analysiseng
dc.subject.proposalProton donorseng
dc.subject.proposalSmall clusterseng
dc.subject.proposalWeak interactionseng
dc.subject.proposalCarrier concentrationeng
dc.subject.proposalElectron density measurementeng
dc.subject.proposalHydrogen bondseng
dc.subject.proposalMethanoleng
dc.subject.proposalMonomerseng
dc.subject.proposalEthanoleng
dc.titleAn orbital and electron density analysis of weak interactions in ethanol-water, methanol-water, ethanol and methanol small clusterseng
dc.typeArticle
dc.type.driverinfo:eu-repo/semantics/article

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