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dc.contributor.authorLópez Alonso, Juan Carlos 
dc.contributor.authorMacario Farto, Alberto 
dc.contributor.authorBlanco Rodríguez, Susana 
dc.date.accessioned2021-04-22T15:46:01Z
dc.date.available2021-04-22T15:46:01Z
dc.date.issued2019
dc.identifier.citationPhysical Chemistry Chemical Physics, 2019, 21, 6844-6850es
dc.identifier.issn1463-9076es
dc.identifier.urihttp://uvadoc.uva.es/handle/10324/46359
dc.description.abstractThe conformation of ortho-anisic acid and its monohydrated clusters generated in a supersonic jet has been studied by rotational spectroscopy to analyze the structural implications of ortho substitution. The dominant monomer species shows a trans-COOH arrangement stabilized by an intramolecular O–H...O hydrogen bond from the acid to the methoxy group. The spectra of two non-planar skeleton monomer forms with a cis-COOH arrangement have also been detected. A tunneling doublet has been observed for the most stable cis-COOH conformer. The periodic potential energy function for the COOH internal rotation connecting these cis forms has been estimated from the experimental data. For the first time a water complex with an acid in a trans-COOH configuration has been observed. This is more abundant than the other weak form observed for the complex, characterized by a cis-COOH arrangement. The observation of the rotational spectra of salicylic acid, methyl salicylate and methyl 2-methoxybenzoate, formed upon heating of ortho-anisic acid, gives additional interest in the chemistry of ortho substituted benzoic acids.es
dc.format.mimetypeapplication/pdfes
dc.language.isospaes
dc.publisherRoyal Society of Chemistryes
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.subjectEspectroscopía de rotaciónes
dc.subjectQuimicaes
dc.subjectQuimica Fisicaes
dc.subject.classificationAcido orto-anisicoes
dc.subject.classificationWater clusteres
dc.subject.classificationrotational spectroscopyes
dc.subject.classificationstructurees
dc.subject.classificationmicrosolvationes
dc.subject.classificationhydrogen bondes
dc.subject.classificationconformationla equilibriaes
dc.titleConformational equilibria in o-anisic acid and its monohydrated complex: the prevalence of the trans-COOH formes
dc.typeinfo:eu-repo/semantics/articlees
dc.rights.holderRoyal Society of Chemistryes
dc.identifier.doi10.1039/c9cp00552hes
dc.relation.publisherversionhttps://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp00552h#!divAbstractes
dc.identifier.publicationfirstpage6844es
dc.identifier.publicationissue13es
dc.identifier.publicationlastpage6850es
dc.identifier.publicationtitlePhysical Chemistry Chemical Physicses
dc.identifier.publicationvolume21es
dc.peerreviewedSIes
dc.description.projectMinisterio de economia, industria y competitividad CTQ2016-75253-Pes
dc.identifier.essn1463-9084es
dc.type.hasVersioninfo:eu-repo/semantics/draftes
dc.subject.unesco23 Químicaes
dc.subject.unesco2301.13 Espectroscopia de Microondases
dc.subject.unesco2307 Química Físicaes


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