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dc.contributor.authorEvangelisti, Luca
dc.contributor.authorSpada, Lorenzo
dc.contributor.authorLi, Weixing
dc.contributor.authorBlanco Rodríguez, Susana 
dc.contributor.authorLópez Alonso, Juan Carlos 
dc.contributor.authorLesarri Gómez, Alberto Eugenio 
dc.contributor.authorGrabow, Jens-Uwe
dc.contributor.authorCaminati, Walther
dc.date.accessioned2016-12-20T10:51:44Z
dc.date.available2016-12-20T10:51:44Z
dc.date.issued2017
dc.identifier.citationPhysical Chemistry Chemical Physics, 2016es
dc.identifier.issn1463-9076es
dc.identifier.urihttp://uvadoc.uva.es/handle/10324/21845
dc.descriptionProducción Científicaes
dc.description.abstractUpon supersonic expansion, formic acid and cyclobutanone (CBU) form a molecular cluster in which the two constituent molecules, linked by OH⋯O and CH⋯O hydrogen bonds, undergo a rapid interconversion between two equivalent forms. The tunneling motion takes place through the rupture and reformation of the C–H⋯O hydrogen bond between the carbonyl oxygen of HCOOH and one of the two hydrogen atoms of the methylenic group adjacent to the cyclobutanone keto group. From the microwave spectra, tunneling energy splittings (ΔE01) have been determined for the parent (1122.756(3) MHz), DCOOH⋯CBU (1084.538(1) MHz) and HCOOD⋯CBU (1180.282(4) MHz) isotopic species. From these splittings, the potential barrier to interconversion has been calculated to be B2 = 39.7(5) cm−1. The tunneling pathway is an asymmetric butterfly-like motion between the two moieties of the adduct, with a barrier at a configuration in which the ring plane of cyclobutanone is coplanar with formic acid.es
dc.format.mimetypeapplication/pdfes
dc.language.isoenges
dc.publisherRoyal Society of Chemistryes
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subjectPhysical chemistryes
dc.titleA butterfly motion of formic acid and cyclobutanone in the 1:1 hydrogen bonded molecular clusteres
dc.typeinfo:eu-repo/semantics/articlees
dc.identifier.doi10.1039/c6cp06941jes
dc.relation.publisherversionhttp://pubs.rsc.org/es
dc.identifier.publicationtitlePhysical Chemistry Chemical Physicses
dc.peerreviewedSIes
dc.description.projectMinisterio de Economía, Industria y Competitividad (CTQ2015- 68148-C2-2-P)es
dc.description.projectJunta de Castilla y León (programa de apoyo a proyectos de investigación – (UNVA-13-3E-2103)es
dc.description.projectItalian MIUR (PRIN project 2010ERFKXL_001)es
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 International


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