Electron Ionization of Imidazole and Its Derivative 2-Nitroimidazole

Detalhes bibliográficos
Autor(a) principal: Meißner, Rebecca
Data de Publicação: 2019
Outros Autores: Feketeová, Linda, Ribar, Anita, Fink, Katharina, Limão-Vieira, Paulo, Denifl, Stephan
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10362/104547
Resumo: FWF, Vienna, P30332 PD/BD/114452/2016 PTDC/FIS-AQM/31281/2017 PD/00193/2012 UID/FIS/00068/2019 P7440-035-011 ANR-10-LABX-0066 ANR-11-IDEX-0007
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spelling Electron Ionization of Imidazole and Its Derivative 2-NitroimidazoleAppearance energyElectron ionizationGas phaseImidazoleNitroimidazoleTransition stateUnimolecular dissociationStructural BiologySpectroscopyFWF, Vienna, P30332 PD/BD/114452/2016 PTDC/FIS-AQM/31281/2017 PD/00193/2012 UID/FIS/00068/2019 P7440-035-011 ANR-10-LABX-0066 ANR-11-IDEX-0007Imidazole (IMI) is a basic building block of many biologically important compounds. Thus, its electron ionization properties are of major interest and essential for the comparison with other molecular targets containing its elemental structure. 2-Nitroimidazole (2NI) contains the imidazole ring together with nitrogen dioxide bound to the C2 position, making it a radiosensitizing compound in hypoxic tumors. In the present study, we investigated electron ionization of IMI and 2NI and determined the mass spectra, the ionization energies, and appearance energies of the most abundant fragment cations. The experiments were complemented by quantum chemical calculations on the thermodynamic thresholds and potential energy surfaces, with particular attention to the calculated transition states for the most important dissociation reactions. In the case of IMI, substantially lower threshold values (up to ~ 1.5 eV) were obtained in the present work compared to the only available previous electron ionization study. Closer agreement was found with recent photon ionization values, albeit the general trend of slightly higher values for the case of electron ionization. The only exception for imidazole was found in the molecular cation at m/z 40 which is tentatively assigned to the quasi-linear HCCNH+/ HCNCH+. Electron ionization of 2NI leads to analogous fragment cations as in imidazole, yet different dissociation pathways must be operative due to the presence of the NO2 group. Regarding the potential radiosensitization properties of 2NI, electron ionization is characterized by dominant parent cation formation and release of the neutral NO radical. [Figure not available: see fulltext.].DF – Departamento de FísicaCeFITec – Centro de Física e Investigação TecnológicaRUNMeißner, RebeccaFeketeová, LindaRibar, AnitaFink, KatharinaLimão-Vieira, PauloDenifl, Stephan2020-09-22T22:15:44Z2019-12-012019-12-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article14application/pdfhttp://hdl.handle.net/10362/104547eng1044-0305PURE: 19000896https://doi.org/10.1007/s13361-019-02337-winfo: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:RCAAP2024-03-11T04:50:04Zoai:run.unl.pt:10362/104547Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:40:15.919375Repositório 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 Ionization of Imidazole and Its Derivative 2-Nitroimidazole
title Electron Ionization of Imidazole and Its Derivative 2-Nitroimidazole
spellingShingle Electron Ionization of Imidazole and Its Derivative 2-Nitroimidazole
Meißner, Rebecca
Appearance energy
Electron ionization
Gas phase
Imidazole
Nitroimidazole
Transition state
Unimolecular dissociation
Structural Biology
Spectroscopy
title_short Electron Ionization of Imidazole and Its Derivative 2-Nitroimidazole
title_full Electron Ionization of Imidazole and Its Derivative 2-Nitroimidazole
title_fullStr Electron Ionization of Imidazole and Its Derivative 2-Nitroimidazole
title_full_unstemmed Electron Ionization of Imidazole and Its Derivative 2-Nitroimidazole
title_sort Electron Ionization of Imidazole and Its Derivative 2-Nitroimidazole
author Meißner, Rebecca
author_facet Meißner, Rebecca
Feketeová, Linda
Ribar, Anita
Fink, Katharina
Limão-Vieira, Paulo
Denifl, Stephan
author_role author
author2 Feketeová, Linda
Ribar, Anita
Fink, Katharina
Limão-Vieira, Paulo
Denifl, Stephan
author2_role 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 Meißner, Rebecca
Feketeová, Linda
Ribar, Anita
Fink, Katharina
Limão-Vieira, Paulo
Denifl, Stephan
dc.subject.por.fl_str_mv Appearance energy
Electron ionization
Gas phase
Imidazole
Nitroimidazole
Transition state
Unimolecular dissociation
Structural Biology
Spectroscopy
topic Appearance energy
Electron ionization
Gas phase
Imidazole
Nitroimidazole
Transition state
Unimolecular dissociation
Structural Biology
Spectroscopy
description FWF, Vienna, P30332 PD/BD/114452/2016 PTDC/FIS-AQM/31281/2017 PD/00193/2012 UID/FIS/00068/2019 P7440-035-011 ANR-10-LABX-0066 ANR-11-IDEX-0007
publishDate 2019
dc.date.none.fl_str_mv 2019-12-01
2019-12-01T00:00:00Z
2020-09-22T22:15:44Z
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/10362/104547
url http://hdl.handle.net/10362/104547
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 1044-0305
PURE: 19000896
https://doi.org/10.1007/s13361-019-02337-w
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 14
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
repository.mail.fl_str_mv
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