Ring‐selective fragmentation in the tirapazamine molecule upon low‐energy electron attachment

Detalhes bibliográficos
Autor(a) principal: Arthur‐Baidoo, Eugene
Data de Publicação: 2021
Outros Autores: Ameixa, João, Ončák, Milan, 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/10362/164915
Resumo: S.D. acknowledges support for Open Access Funding by the Austrian Science Fund as well as the Radiation Biology and Biophysics Doctoral Train-ing Programme (RaBBiT, PD/00193/2012); UIBD/04378/2020 (UCIBIO); and UIBD/00068/2020 (CEFITEC). Publisher Copyright: © 2021 by the authors. Licensee MDPI, Basel, Switzerland.
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spelling Ring‐selective fragmentation in the tirapazamine molecule upon low‐energy electron attachmentDissociative electron attachmentLow‐energy electronPredissociationRadiosensitizerRoamingTirapazamineCatalysisMolecular BiologySpectroscopyComputer Science ApplicationsPhysical and Theoretical ChemistryOrganic ChemistryInorganic ChemistryS.D. acknowledges support for Open Access Funding by the Austrian Science Fund as well as the Radiation Biology and Biophysics Doctoral Train-ing Programme (RaBBiT, PD/00193/2012); UIBD/04378/2020 (UCIBIO); and UIBD/00068/2020 (CEFITEC). Publisher Copyright: © 2021 by the authors. Licensee MDPI, Basel, Switzerland.We investigate dissociative electron attachment to tirapazamine through a crossed elec-tron–molecule beam experiment and quantum chemical calculations. After the electron is attached and the resulting anion reaches the first excited state, D1, we suggest a fast transition into the ground electronic state through a conical intersection with a distorted triazine ring that almost coincides with the minimum in the D1 state. Through analysis of all observed dissociative pathways produc-ing heavier ions (90–161 u), we consider the predissociation of an OH radical with possible roaming mechanism, as introduced in our recent letter [Angew Chem Int. Ed., 59, 17177 (2020)], to be the common first step. This destabilizes the triazine ring and leads to dissociation of highly stable nitrogen-containing species. The benzene ring is not altered during the process. Dissociation of small anionic fragments (NO2−, CN2−, CN−, NH2−, O−) cannot be conclusively linked to the OH predissociation mechanism; however, they again do not require dissociation of the benzene ring.CeFITec – Centro de Física e Investigação TecnológicaDF – Departamento de FísicaRUNArthur‐Baidoo, EugeneAmeixa, JoãoOnčák, MilanDenifl, Stephan2024-03-14T00:17:28Z2021-03-192021-03-19T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article13application/pdfhttp://hdl.handle.net/10362/164915eng1661-6596PURE: 85383643https://doi.org/10.3390/ijms22063159info: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:RCAAP2024-03-18T01:47:40Zoai:run.unl.pt:10362/164915Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T04:02:04.620804Repositório 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 Ring‐selective fragmentation in the tirapazamine molecule upon low‐energy electron attachment
title Ring‐selective fragmentation in the tirapazamine molecule upon low‐energy electron attachment
spellingShingle Ring‐selective fragmentation in the tirapazamine molecule upon low‐energy electron attachment
Arthur‐Baidoo, Eugene
Dissociative electron attachment
Low‐energy electron
Predissociation
Radiosensitizer
Roaming
Tirapazamine
Catalysis
Molecular Biology
Spectroscopy
Computer Science Applications
Physical and Theoretical Chemistry
Organic Chemistry
Inorganic Chemistry
title_short Ring‐selective fragmentation in the tirapazamine molecule upon low‐energy electron attachment
title_full Ring‐selective fragmentation in the tirapazamine molecule upon low‐energy electron attachment
title_fullStr Ring‐selective fragmentation in the tirapazamine molecule upon low‐energy electron attachment
title_full_unstemmed Ring‐selective fragmentation in the tirapazamine molecule upon low‐energy electron attachment
title_sort Ring‐selective fragmentation in the tirapazamine molecule upon low‐energy electron attachment
author Arthur‐Baidoo, Eugene
author_facet Arthur‐Baidoo, Eugene
Ameixa, João
Ončák, Milan
Denifl, Stephan
author_role author
author2 Ameixa, João
Ončák, Milan
Denifl, Stephan
author2_role author
author
author
dc.contributor.none.fl_str_mv CeFITec – Centro de Física e Investigação Tecnológica
DF – Departamento de Física
RUN
dc.contributor.author.fl_str_mv Arthur‐Baidoo, Eugene
Ameixa, João
Ončák, Milan
Denifl, Stephan
dc.subject.por.fl_str_mv Dissociative electron attachment
Low‐energy electron
Predissociation
Radiosensitizer
Roaming
Tirapazamine
Catalysis
Molecular Biology
Spectroscopy
Computer Science Applications
Physical and Theoretical Chemistry
Organic Chemistry
Inorganic Chemistry
topic Dissociative electron attachment
Low‐energy electron
Predissociation
Radiosensitizer
Roaming
Tirapazamine
Catalysis
Molecular Biology
Spectroscopy
Computer Science Applications
Physical and Theoretical Chemistry
Organic Chemistry
Inorganic Chemistry
description S.D. acknowledges support for Open Access Funding by the Austrian Science Fund as well as the Radiation Biology and Biophysics Doctoral Train-ing Programme (RaBBiT, PD/00193/2012); UIBD/04378/2020 (UCIBIO); and UIBD/00068/2020 (CEFITEC). Publisher Copyright: © 2021 by the authors. Licensee MDPI, Basel, Switzerland.
publishDate 2021
dc.date.none.fl_str_mv 2021-03-19
2021-03-19T00:00:00Z
2024-03-14T00:17:28Z
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/10362/164915
url http://hdl.handle.net/10362/164915
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 1661-6596
PURE: 85383643
https://doi.org/10.3390/ijms22063159
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 13
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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