Hydrophobic meddling in small water clusters

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dc.citation.journalTitleTHEORETICAL CHEMISTRY ACCOUNTS
dc.contributor.authorHadad, C. Z.
dc.contributor.authorRestrepo, Albeiro
dc.contributor.authorJenkins, Samantha
dc.contributor.authorRamirez, Frank
dc.contributor.authorDavid, Jorge
dc.contributor.departmentUniversidad EAFIT. Departamento de Ciencias Básicas
dc.contributor.researchgroupElectromagnetismo Aplicado (Gema)spa
dc.date.accessioned2021-03-23T21:38:58Z
dc.date.available2021-03-23T21:38:58Z
dc.date.issued2013-08-01
dc.description.abstractWhat would be the effects on the nature of hydrogen bonds, on the energies, and on the overall structural possibilities of replacing some hydrogen atoms by small hydrophobic groups in small water networks? Aiming at investigating this question, we performed an exhaustive search of the conformational space of the (Methanol)2(Water)3 representative model system, characterized the results, and made key comparative analysis with pentameric pure water clusters. The potential energy surface yielded a global minimum structural motif consisting of several puckered ring-like cyclic isomers very close in energy to each other. They are followed by other structural motifs, which, contrary to conventional belief, would also contribute to the properties of a macroscopic sample of this composition. We found that the C-H O interactions play a subordinate structural role and preferably accommodate to the established O-H O based structures. In comparison with the pure (H2O)5 case, we showed that (1) the same basic structural motifs and in a similar hierarchy energy order are obtained, but with a richer structural isomerism; (2) in general, the bonding is reinforced by the increase in the electrostatic and in the "degree of covalency" of the hydrogen-bonding components. Therefore, at least for this small cluster size, methyl groups slightly affect the structural isomerism and reinforce the hydrogen bonding. Additionally, we identified general factors of instability of the more unstable structures. © Springer-Verlag Berlin Heidelberg 2013.eng
dc.identifierhttps://eafit.fundanetsuite.com/Publicaciones/ProdCientif/PublicacionFrw.aspx?id=1298
dc.identifier.doi10.1007/s00214-013-1376-2
dc.identifier.issn1432881Xspa
dc.identifier.issn14322234spa
dc.identifier.otherWOS;000322175900002
dc.identifier.otherSCOPUS;2-s2.0-84878907182
dc.identifier.urihttp://hdl.handle.net/10784/27112
dc.language.isoengeng
dc.publisherSPRINGER
dc.relation.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-84878907182&doi=10.1007%2fs00214-013-1376-2&partnerID=40&md5=cd033a154249764110998911e7bcb1e9
dc.rightshttps://v2.sherpa.ac.uk/id/publication/issn/1432-881X
dc.sourceTHEORETICAL CHEMISTRY ACCOUNTS
dc.subject.keywordMethyl groupeng
dc.subject.keywordeffecteng
dc.subject.keywordwater-methanoleng
dc.subject.keywordpentamericeng
dc.subject.keywordclusterseng
dc.subject.keywordwatereng
dc.subject.keywordpentamerseng
dc.subject.keywordstructure and bondingeng
dc.subject.keywordelectrostatic and covalenteng
dc.subject.keywordcomponentseng
dc.titleHydrophobic meddling in small water clusterseng
dc.typearticleeng
dc.typeinfo:eu-repo/semantics/articleeng
dc.typeinfo:eu-repo/semantics/publishedVersioneng
dc.typepublishedVersioneng
dc.type.localArtículospa

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