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Electronic State Spectroscopy of Nitromethane and Nitroethane

2023-02-16Artigo científico Acesso aberto
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dc.contributor.authorDalagnol, Luiz V. S.
dc.contributor.authorBettega, Márcio H. F.
dc.contributor.authorJones, Nykola C.
dc.contributor.authorHoffmann, Søren V.
dc.contributor.authorSouza Barbosa, Alessandra
dc.contributor.authorLimão-Vieira, Paulo
dc.contributor.institutionDF – Departamento de Física
dc.contributor.institutionCeFITec – Centro de Física e Investigação Tecnológica
dc.contributor.pblACS - American Chemical Society
dc.date.accessioned2023-02-13T22:19:45Z
dc.date.available2023-02-13T22:19:45Z
dc.date.issued2023-02-16
dc.descriptionFunding Information: L.V.S.D., A.S.B., and M.H.F.B. acknowledge support from the Brazilian agencies Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) and from Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq). L.V.S.D., A.S.B., and M.H.F.B. also acknowledge Prof. Carlos de Carvalho for computational support at LFTC-DFis-UFPR and at LCPAD-UFPR. This contribution is also based upon work from the COST Action CA18212-Molecular Dynamics in the GAS phase (MD-GAS), supported by COST (European Cooperation in Science and Technology). Publisher Copyright: © 2023 The Authors. Published by American Chemical Society.
dc.description.abstractHigh-resolution photoabsorption cross-sections in the 3.7-10.8 eV energy range are reinvestigated for nitromethane (CH3NO2), while for nitroethane (C2H5NO2), they are reported for the first time. New absorption features are observed for both molecules which have been assigned to vibronic excitations of valence, Rydberg, and mixed valence-Rydberg characters. In comparison with nitromethane, nitroethane shows mainly broad absorption bands with diffuse structures, which can be interpreted as a result of the side-chain effect contributing to an increased number of internal degrees of freedom. New theoretical quantum chemical calculations performed at the time-dependent density functional theory (TD-DFT) level were used to qualitatively help interpret the recorded photoabsorption spectra. From the photoabsorption cross-sections, photolysis lifetimes in the terrestrial atmosphere have been obtained for both compounds. Relevant internal conversion from Rydberg to valence character is noted for both molecules, while the nuclear dynamics of CH3NO2 and C2H5NO2 along the C-N reaction coordinate have been evaluated through potential energy curves at the TD-DFT level of theory, showing that the pre-dissociative character is more prevalent in nitromethane than in nitroethane.en
dc.description.versionpublishersversion
dc.description.versionpublished
dc.format.extent13
dc.format.extent3069373
dc.identifier.doi10.1021/acs.jpca.2c08023
dc.identifier.issn1089-5639
dc.identifier.otherPURE: 53097233
dc.identifier.otherPURE UUID: 67592eab-c24a-408b-8534-d05237071bd2
dc.identifier.otherScopus: 85147510818
dc.identifier.otherWOS: 000927335600001
dc.identifier.otherPubMed: 36730450
dc.identifier.otherPubMedCentral: PMC9940216
dc.identifier.otherORCID: /0000-0003-2696-1152/work/151411864
dc.identifier.urihttp://hdl.handle.net/10362/149151
dc.identifier.urlhttps://www.scopus.com/pages/publications/85147510818
dc.language.isoeng
dc.peerreviewedyes
dc.relationinfo:eu-repo/grantAgreement/EC/FP7/312284/EU
dc.relationCoordinated Access to Lightsources to Promote Standards and Optimization
dc.relationCentre of Physics and Technological Research
dc.subjectMolecules
dc.subjectDegrees of freedom (mechanics)
dc.subjectDensity functional theory
dc.subjectPhotolysis
dc.subjectPotential energy
dc.subjectQuantum chemistry
dc.subjectRydberg characte
dc.subjectRydberg
dc.subjectPhysical and Theoretical Chemistry
dc.titleElectronic State Spectroscopy of Nitromethane and Nitroethaneen
dc.typejournal article
degois.publication.firstPage1445
degois.publication.issue6
degois.publication.lastPage1457
degois.publication.titleJournal of Physical Chemistry A
degois.publication.volume127
dspace.entity.typePublication
oaire.awardNumber312284
oaire.awardNumberUIDB/00068/2020
oaire.awardTitleCoordinated Access to Lightsources to Promote Standards and Optimization
oaire.awardTitleCentre of Physics and Technological Research
oaire.awardURIinfo:eu-repo/grantAgreement/EC/FP7/312284/EU
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F00068%2F2020/PT
oaire.fundingStreamFP7
oaire.fundingStream6817 - DCRRNI ID
project.funder.identifierhttp://doi.org/10.13039/501100008530
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameEuropean Commission
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsopenAccess
relation.isProjectOfPublication82f5b09a-7c4f-454a-874b-a9f203fca93d
relation.isProjectOfPublication557f7688-5d6e-4d52-8adf-a8f134e229cd
relation.isProjectOfPublication.latestForDiscovery82f5b09a-7c4f-454a-874b-a9f203fca93d

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