On the electronic structure of methyl butyrate and methyl valerate
Autor(a) principal: | |
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Data de Publicação: | 2020 |
Outros Autores: | , , , , , , |
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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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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7160 |
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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) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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RCAAP |
institution |
RCAAP |
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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1799138052518445056 |