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Cyclohexane Vibronic States

2025-03-27Artigo científico Acesso aberto
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dc.contributor.authorBandeira, Edvaldo
dc.contributor.authorBarbosa, Alessandra S.
dc.contributor.authorJones, Nykola C.
dc.contributor.authorHoffmann, Søren V.
dc.contributor.authorBettega, Márcio H. F.
dc.contributor.authorLimão-Vieira, Paulo
dc.contributor.institutionDF – Departamento de Física
dc.contributor.institutionCeFITec – Centro de Física e Investigação Tecnológica
dc.contributor.pblMDPI - Multidisciplinary Digital Publishing Institute
dc.date.accessioned2025-07-18T21:20:58Z
dc.date.available2025-07-18T21:20:58Z
dc.date.issued2025-03-27
dc.descriptionFunding Information: This research was funded by the Brazilian agencies Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES), Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) and the European Community’s Seventh Framework Program (FP7/2007-2013) under grant agreement nº 226716 (ELISA) and Fundação para a Ciência e a Tecnologia (FCT) CEFITEC (UID/00068).
dc.description.abstractIn this work, we provide results from a joint experimental and theoretical study of the vibronic features of cyclohexane (C6H12) in the photon energy range of 6.8–10.8 eV (182–115 nm). The high-resolution vacuum ultraviolet (VUV) photoabsorption measurements, together with quantum chemical calculations at the time-dependent density functional theory (TDDFT) level, have helped to assign the major electronic excitations to mixed valence–Rydberg and Rydberg transitions. The C6H12 photoabsorption spectrum shows fine structure which has been assigned to CH2 scissoring, ′3(1), CH2 rocking, ′4(1), C–C stretching, ′5(1), and CCC bending/CC torsion, ′24(), modes. Molecular structure calculations at the DFT level for the neutral and cationic electronic ground-states have shown the relevant structural changes that are operative in the higher-lying electronic states. Photolysis lifetimes in the Earth’s atmosphere are shown to be irrelevant, while the main atmospheric sink mechanism is the reaction with the •OH radical. Potential energy curves have been obtained at the TDDFT level of theory, showing the relevance of interchange character mainly involving the CH2 scissoring, ′3(1), and CH2 rocking, ′4(1), modes, while Jahn–Teller distortion yields weak vibronic coupling involving the non-totally symmetric CCC bending/CC torsion, ′24(), mode.en
dc.description.versionpublishersversion
dc.description.versionpublished
dc.format.extent16
dc.format.extent3284375
dc.identifier.doi10.3390/molecules30071493
dc.identifier.issn1420-3049
dc.identifier.otherPURE: 122107102
dc.identifier.otherPURE UUID: dc2b684f-b879-457d-80ae-013fe848a6fd
dc.identifier.otherWOS: 001463954300001
dc.identifier.otherPubMed: 40286090
dc.identifier.otherPubMedCentral: PMC11990123
dc.identifier.otherScopus: 105002484502
dc.identifier.otherORCID: /0000-0003-2696-1152/work/188221310
dc.identifier.urihttp://hdl.handle.net/10362/185325
dc.identifier.urlhttps://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=nova_api&SrcAuth=WosAPI&KeyUT=WOS:001463954300001&DestLinkType=FullRecord&DestApp=WOS_CPL
dc.identifier.urlhttps://www.scopus.com/pages/publications/105002484502
dc.language.isoeng
dc.peerreviewedyes
dc.relationinfo:eu-repo/grantAgreement/EC/FP7/226716/EU
dc.relationEuropean Light Sources Activities - Synchrotrons and Free Electron Lasers
dc.subjectCross-sections
dc.subjectCyclohexane
dc.subjectSpectroscopy
dc.subjectTheoretical calculations
dc.titleCyclohexane Vibronic Statesen
dc.title.subtitleA Combined VUV Spectroscopy and Theoretical Studyen
dc.typejournal article
degois.publication.firstPage1
degois.publication.issue7
degois.publication.lastPage16
degois.publication.titleMolecules
degois.publication.volume30
dspace.entity.typePublication
oaire.awardNumber226716
oaire.awardTitleEuropean Light Sources Activities - Synchrotrons and Free Electron Lasers
oaire.awardURIinfo:eu-repo/grantAgreement/EC/FP7/226716/EU
oaire.fundingStreamFP7
project.funder.identifierhttp://doi.org/10.13039/501100008530
project.funder.nameEuropean Commission
rcaap.rightsopenAccess
relation.isProjectOfPublication147368ac-bca3-462a-bcd9-78bfe590cd8a
relation.isProjectOfPublication.latestForDiscovery147368ac-bca3-462a-bcd9-78bfe590cd8a

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