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dc.contributor.authorPinacho Morante, Pablo
dc.contributor.authorLópez Alonso, Juan Carlos 
dc.contributor.authorKisiel, Zbigniew
dc.contributor.authorBlanco Rodríguez, Susana 
dc.date.accessioned2021-04-26T18:59:06Z
dc.date.available2021-04-26T18:59:06Z
dc.date.issued2019
dc.identifier.citationThe Journal of Physical Chemistry A, 2019, 123, 7983-7990es
dc.identifier.issn1089-5639es
dc.identifier.urihttp://uvadoc.uva.es/handle/10324/46377
dc.descriptionProducción Científicaes
dc.description.abstractThe structure of butyl carbamate and of its complex with water generated in a supersonic expansion has been characterized by Fourier transform microwave spectroscopy. Up to 13 low-energy conformations of the monomer have been predicted which differ in the relative orientation of the butyl chain and the amide group. However, only three conformations have been observed experimentally. The remaining low energy conformers are expected to interconvert into the observed rotamers through collisional relaxation processes in the supersonic jet. The values of the C-O-Cα-Cβ dihedral angle observed for the two most stable conformers of butyl carbamate, with extended configurations, can be directly correlated with the values of this angle in the two experimentally observed conformers of the shorter-chain molecule, ethyl carbamate. The less stable form shows a weak C-H...O=C intramolecular hydrogen bond from the terminal methyl group to the carbamate C=O group, stabilizing a folded configuration. For the most stable butyl carbamate monomer the complex with one molecule of water has been observed. In that complex the water molecule attaches to the amide group in a cyclic arrangement using two hydrogen bonds. The results indicate that water does not substantially alter the conformational behavior of butyl carbamate.es
dc.format.mimetypeapplication/pdfes
dc.language.isospaes
dc.publisherAmerican Chemical Societes
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.subjectEspectroscopía de rotaciónes
dc.subjectQuimica Fisicaes
dc.subjectQuimicaes
dc.subject.classificationbutyl carbamate - wateres
dc.subject.classificationWater clusteres
dc.subject.classificationrotational spectroscopyes
dc.subject.classificationconformational equilibriaes
dc.subject.classificationhydrogen bondes
dc.subject.classificationmicrosolvationes
dc.titleStructure of Butyl Carbamate and of Its Water Complex in the Gas Phasees
dc.typeinfo:eu-repo/semantics/articlees
dc.rights.holderAmerican Chemical Societes
dc.identifier.doi10.1021/acs.jpca.9b06638es
dc.relation.publisherversionhttps://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b06638es
dc.identifier.publicationfirstpage7983es
dc.identifier.publicationissue37es
dc.identifier.publicationlastpage7990es
dc.identifier.publicationtitleThe Journal of Physical Chemistry Aes
dc.identifier.publicationvolume123es
dc.peerreviewedSIes
dc.description.projectMinisterio de economia, industria y competitividad CTQ2016-75253-Pes
dc.identifier.essn1520-5215es
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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