On the electronic structure of methyl butyrate and methyl valerate

Detalhes bibliográficos
Autor(a) principal: Śmiałek, Małgorzata A.
Data de Publicação: 2020
Outros Autores: Duflot, Denis, Jones, Nykola C., Hoffmann, Søren Vrønning, Zuin, Lucia, Macdonald, Michael, Mason, Nigel J., Limão-Vieira, Paulo
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10362/120794
Resumo: No. 2019-A0010806820 UIDB/00068/2020 PTDC/FIS-AQM/31281/2017
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spelling On the electronic structure of methyl butyrate and methyl valerateAtomic and Molecular Physics, and OpticsNo. 2019-A0010806820 UIDB/00068/2020 PTDC/FIS-AQM/31281/2017Abstract: We present novel results of the analysis of the electronic structure of two aliphatic esters: methyl butyrate and methyl valerate. High-resolution photoabsorption spectra were collected and analyzed over the energy range 4.0–10.8 eV and showed for both the molecules not only a clear band of the HOMO to LUMO transition, but also vibronic structure associated with the first Rydberg-valence transition. Photoelectron spectra recorded from 9 to over 28 eV revealed many ionization states with the first adiabatic ionization energies found to be 9.977 eV and 9.959 eV for methyl butyrate and methyl valerate, respectively. Ab initio calculations have been performed in order to help assign the photoabsorption and photoelectron features. Photolysis life times in the atmosphere were calculated revealing that photolysis is not competitive over hydroxyl radical scavenging in the process of removal of these esters from the atmosphere. Graphical abstract: [Figure not available: see fulltext.]DF – Departamento de FísicaCeFITec – Centro de Física e Investigação TecnológicaRUNŚmiałek, Małgorzata A.Duflot, DenisJones, Nykola C.Hoffmann, Søren VrønningZuin, LuciaMacdonald, MichaelMason, Nigel J.Limão-Vieira, Paulo2021-07-09T22:18:07Z2020-07-012020-07-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10362/120794eng1434-6060PURE: 32444720https://doi.org/10.1140/epjd/e2020-10125-5info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2024-03-11T05:03:16Zoai:run.unl.pt:10362/120794Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:44:27.404603Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv On the electronic structure of methyl butyrate and methyl valerate
title On the electronic structure of methyl butyrate and methyl valerate
spellingShingle On the electronic structure of methyl butyrate and methyl valerate
Śmiałek, Małgorzata A.
Atomic and Molecular Physics, and Optics
title_short On the electronic structure of methyl butyrate and methyl valerate
title_full On the electronic structure of methyl butyrate and methyl valerate
title_fullStr On the electronic structure of methyl butyrate and methyl valerate
title_full_unstemmed On the electronic structure of methyl butyrate and methyl valerate
title_sort On the electronic structure of methyl butyrate and methyl valerate
author Śmiałek, Małgorzata A.
author_facet Śmiałek, Małgorzata A.
Duflot, Denis
Jones, Nykola C.
Hoffmann, Søren Vrønning
Zuin, Lucia
Macdonald, Michael
Mason, Nigel J.
Limão-Vieira, Paulo
author_role author
author2 Duflot, Denis
Jones, Nykola C.
Hoffmann, Søren Vrønning
Zuin, Lucia
Macdonald, Michael
Mason, Nigel J.
Limão-Vieira, Paulo
author2_role author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv DF – Departamento de Física
CeFITec – Centro de Física e Investigação Tecnológica
RUN
dc.contributor.author.fl_str_mv Śmiałek, Małgorzata A.
Duflot, Denis
Jones, Nykola C.
Hoffmann, Søren Vrønning
Zuin, Lucia
Macdonald, Michael
Mason, Nigel J.
Limão-Vieira, Paulo
dc.subject.por.fl_str_mv Atomic and Molecular Physics, and Optics
topic Atomic and Molecular Physics, and Optics
description No. 2019-A0010806820 UIDB/00068/2020 PTDC/FIS-AQM/31281/2017
publishDate 2020
dc.date.none.fl_str_mv 2020-07-01
2020-07-01T00:00:00Z
2021-07-09T22:18:07Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10362/120794
url http://hdl.handle.net/10362/120794
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 1434-6060
PURE: 32444720
https://doi.org/10.1140/epjd/e2020-10125-5
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
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instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
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reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
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