Electron transfer induced decomposition in potassium–nitroimidazoles collisions: An experimental and theoretical work

Detalhes bibliográficos
Autor(a) principal: Mendes, Mónica
Data de Publicação: 2019
Outros Autores: García, Gustavo, Bacchus-Montabonel, Marie Christine, 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/10362/104751
Resumo: PD/BD/106038/2015 UID/FIS/00068/2019 PTDC/FIS-AQM/31281/2017 PD/00193/2012 project no. FIS2016-80440
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spelling Electron transfer induced decomposition in potassium–nitroimidazoles collisions: An experimental and theoretical workElectron transferFragmentation patternNegative ionsNitroimidazolesTime-of-flight (TOF) mass spectrometryCatalysisMolecular BiologySpectroscopyComputer Science ApplicationsPhysical and Theoretical ChemistryOrganic ChemistryInorganic ChemistryPD/BD/106038/2015 UID/FIS/00068/2019 PTDC/FIS-AQM/31281/2017 PD/00193/2012 project no. FIS2016-80440Electron transfer induced decomposition mechanism of nitroimidazole and a selection of analogue molecules in collisions with neutral potassium (K) atoms from 10 to 1000 eV have been thoroughly investigated. In this laboratory collision regime, the formation of negative ions was timeof-flight mass analyzed and the fragmentation patterns and branching ratios have been obtained. The most abundant anions have been assigned to the parent molecule and the nitrogen oxide anion (NO2–) and the electron transfer mechanisms are comprehensively discussed. This work focuses on the analysis of all fragment anions produced and it is complementary of our recent work on selective hydrogen loss from the transient negative ions produced in these collisions. Ab initio theoretical calculations were performed for 4-nitroimidazole (4NI), 2-nitroimidazole (2NI), 1-methyl-4(Me4NI) and 1-methyl-5-nitroimidazole (Me5NI), and imidazole (IMI) in the presence of a potassium atom and provided a strong basis for the assignment of the lowest unoccupied molecular orbitals accessed in the collision process.DF – Departamento de FísicaCeFITec – Centro de Física e Investigação TecnológicaRUNMendes, MónicaGarcía, GustavoBacchus-Montabonel, Marie ChristineLimão-Vieira, Paulo2020-09-25T22:22:27Z2019-12-022019-12-02T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10362/104751eng1661-6596PURE: 19005728https://doi.org/10.3390/ijms20246170info: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:RCAAP2024-03-11T04:50:17Zoai:run.unl.pt:10362/104751Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:40:20.355161Repositório 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 Electron transfer induced decomposition in potassium–nitroimidazoles collisions: An experimental and theoretical work
title Electron transfer induced decomposition in potassium–nitroimidazoles collisions: An experimental and theoretical work
spellingShingle Electron transfer induced decomposition in potassium–nitroimidazoles collisions: An experimental and theoretical work
Mendes, Mónica
Electron transfer
Fragmentation pattern
Negative ions
Nitroimidazoles
Time-of-flight (TOF) mass spectrometry
Catalysis
Molecular Biology
Spectroscopy
Computer Science Applications
Physical and Theoretical Chemistry
Organic Chemistry
Inorganic Chemistry
title_short Electron transfer induced decomposition in potassium–nitroimidazoles collisions: An experimental and theoretical work
title_full Electron transfer induced decomposition in potassium–nitroimidazoles collisions: An experimental and theoretical work
title_fullStr Electron transfer induced decomposition in potassium–nitroimidazoles collisions: An experimental and theoretical work
title_full_unstemmed Electron transfer induced decomposition in potassium–nitroimidazoles collisions: An experimental and theoretical work
title_sort Electron transfer induced decomposition in potassium–nitroimidazoles collisions: An experimental and theoretical work
author Mendes, Mónica
author_facet Mendes, Mónica
García, Gustavo
Bacchus-Montabonel, Marie Christine
Limão-Vieira, Paulo
author_role author
author2 García, Gustavo
Bacchus-Montabonel, Marie Christine
Limão-Vieira, Paulo
author2_role 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 Mendes, Mónica
García, Gustavo
Bacchus-Montabonel, Marie Christine
Limão-Vieira, Paulo
dc.subject.por.fl_str_mv Electron transfer
Fragmentation pattern
Negative ions
Nitroimidazoles
Time-of-flight (TOF) mass spectrometry
Catalysis
Molecular Biology
Spectroscopy
Computer Science Applications
Physical and Theoretical Chemistry
Organic Chemistry
Inorganic Chemistry
topic Electron transfer
Fragmentation pattern
Negative ions
Nitroimidazoles
Time-of-flight (TOF) mass spectrometry
Catalysis
Molecular Biology
Spectroscopy
Computer Science Applications
Physical and Theoretical Chemistry
Organic Chemistry
Inorganic Chemistry
description PD/BD/106038/2015 UID/FIS/00068/2019 PTDC/FIS-AQM/31281/2017 PD/00193/2012 project no. FIS2016-80440
publishDate 2019
dc.date.none.fl_str_mv 2019-12-02
2019-12-02T00:00:00Z
2020-09-25T22:22:27Z
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/10362/104751
url http://hdl.handle.net/10362/104751
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 1661-6596
PURE: 19005728
https://doi.org/10.3390/ijms20246170
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
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str 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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