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dc.contributor.authorKrin, Anna
dc.contributor.authorPérez, Cristóbal
dc.contributor.authorPinacho Morante, Pablo
dc.contributor.authorQuesada Moreno, María Mar
dc.contributor.authorLópez González, Juan Jesús
dc.contributor.authorAvilés Moreno, Juan Ramón
dc.contributor.authorBlanco Rodríguez, Susana 
dc.contributor.authorLópez Alonso, Juan Carlos 
dc.contributor.authorSchnell, Melanie
dc.date.accessioned2021-04-16T17:27:15Z
dc.date.available2021-04-16T17:27:15Z
dc.date.issued2018
dc.identifier.citationChemistry: A European Journal, 2018, vol. 24, p. 721-729es
dc.identifier.issn0947-6539es
dc.identifier.urihttp://uvadoc.uva.es/handle/10324/46232
dc.descriptionProducción Científicaes
dc.description.abstractIn the current work we present a detailed analysis of the chiral molecule pulegone, which is a constituent of essential oils, using broadband rotational spectroscopy. Two conformers are observed under the cold conditions of a molecular jet. We report an accurate experimentally determined structure for the lowest energy conformer. For both conformers, a characteristic splitting pattern is observed in the spectrum, resulting from the internal rotation of the two non-equivalent methyl groups situated in the isopropylidene side chain. The determined energy barriers are 1.961911(46) kJmol-1 and 6.3617(12) kJmol-1 for one conformer, and 1.96094(74) kJmol-1 and 6.705(44) kJmol-1 for the other one. Moreover, a cluster of the lowest energy conformer with one water molecule is reported. The water molecule locks one of the methyl groups by means of a hydrogen bond and some secondary interactions, so that we only observe internal rotation splittings from the other methyl group with an internal rotation barrier of 2.01013(38) kJmol-1. Additionally, the chirality-sensitive microwave three-wave mixing technique is applied for the differentiation between the enantiomers, which can become of further use for the analysis of essential oils.es
dc.format.mimetypeapplication/pdfes
dc.language.isospaes
dc.publisherWiley-V C H Verlag Gmbhes
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.subjectQuimicaes
dc.subjectEspectroscopía de rotaciónes
dc.subject.classificationWater clusteres
dc.subject.classificationmicrosolvationes
dc.subject.classificationrotational spectroscopyes
dc.subject.classificationstructurees
dc.subject.classificationPulegonees
dc.subject.classificationChiralityes
dc.titleStructure Determination, Conformational Flexibility, Internal Dynamics, and Chiral Analysis of Pulegone and Its Complex with Wateres
dc.typeinfo:eu-repo/semantics/articlees
dc.rights.holderWiley-V C H Verlag Gmbhes
dc.identifier.doi10.1002/chem.201704644es
dc.relation.publisherversionhttps://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201704644es
dc.identifier.publicationfirstpage721es
dc.identifier.publicationissue3es
dc.identifier.publicationlastpage729es
dc.identifier.publicationtitleChemistry - A European Journales
dc.identifier.publicationvolume24es
dc.peerreviewedSIes
dc.description.projectMinisterio de economia, industria y competitividad CTQ2016-75253-Pes
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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