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Conformational Flexibility of Limonene Oxide Studied By Microwave Spectroscopy

dc.contributor.authorLoru, Donatella
dc.contributor.authorQuesada-Moreno, María Mar
dc.contributor.authorAvilés-Moreno, Juan Ramón
dc.contributor.authorJarman, Natasha
dc.contributor.authorHuet, Thérèse R.
dc.contributor.authorLópez-González, Juan Jesús
dc.contributor.authorSanz, María Eugenia
dc.date.accessioned2025-01-30T15:47:06Z
dc.date.available2025-01-30T15:47:06Z
dc.date.issued2017
dc.description.abstractMonoterpenoids are biogenic volatile organic compounds (BVOCs) that play a major role in atmospheric chemistry, participating in the formation of aerosols. In this work, the monoterpenoid R-(+)-limonene oxide (C10H16O) has been characterized in the gas phase by Fourier transform microwave spectroscopy in a supersonic jet. Five conformers of limonene oxide, four equatorial and one axial considering the configuration of the isopropenyl group, have been unambiguously identified from the analysis of the rotational spectrum. The observed conformers include cis and trans forms, and are stabilised by a subtle balance of hydrogen bonds, dispersive interactions and steric effects. Estimated conformational relative abundances surprisingly reveal that the axial conformer has an abundance similar to some equatorial conformers. In addition, the potential energy surface was extensively explored using density functional theory and ab initio methods.es_ES
dc.description.sponsorshipThe CaPPA project (Chemical and Physical Properties of the Atmosphere) is funded by the French National Research Agency (ANR) through the PIA (Programme O’Investissement O’Avenir) under contract ANR-10-LABX-005. M.M.Q.-M. thanks the University of Jaén for a predoctoral fellowship and the University of Lille 1 for a visiting fellowship through contract ANR-10-BLAN-724-5 NCPCHEM. The authors are also thankful to the Centro de Servicios de Informática y Redes de Comunicaciones (CSIRC), University of Granada (UGR), for computational time and facilities. D.L., N.J., and M.E.S. would like to thank funding from EU FP7 (grant PCIG12-GA-2012–334525) and King’s College London.es_ES
dc.identifier.citationChemPhysChem 2017, 18, 274 – 280es_ES
dc.identifier.issn1439-7641es_ES
dc.identifier.other10.1002/cphc.201600991es_ES
dc.identifier.urihttps://hdl.handle.net/10953/4574
dc.language.isoenges_ES
dc.publisherWileyes_ES
dc.relation.ispartofChemPhysChemes_ES
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 España*
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses_ES
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/*
dc.subjectAb initio calculationses_ES
dc.subjectAtmospheric chemistryes_ES
dc.subjectConformation analysises_ES
dc.subjectRotational spectroscopyes_ES
dc.subjectTerpenoidses_ES
dc.titleConformational Flexibility of Limonene Oxide Studied By Microwave Spectroscopyes_ES
dc.typeinfo:eu-repo/semantics/articlees_ES
dc.type.versioninfo:eu-repo/semantics/acceptedVersiones_ES

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