Low-energy electron-induced decomposition of 5-trifluoromethanesulfonyl-uracil: A potential radiosensitizer

Detalhes bibliográficos
Autor(a) principal: Ameixa, J.
Data de Publicação: 2018
Outros Autores: Arthur-Baidoo, E., Meißner, R., Makurat, S., Kozak, W., Butowska, K., Ferreira Da Silva, F., Rak, J., Denifl, S.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10362/92790
Resumo: Grant Nos. PD/BD/114447/2016 and PD/BD/114452/2016. researcher position No. IF-FCT IF/00380/2014. Doctoral Training Programme (RaBBiT, PD/00193/2012). S.D. acknowledges support from FWF (P30332). Polish National Science Center (NCN) under the Grant No. UMO-2014/14/A/ST4/00405 (J. R.).
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spelling Low-energy electron-induced decomposition of 5-trifluoromethanesulfonyl-uracil: A potential radiosensitizerPhysics and Astronomy(all)Physical and Theoretical ChemistryGrant Nos. PD/BD/114447/2016 and PD/BD/114452/2016. researcher position No. IF-FCT IF/00380/2014. Doctoral Training Programme (RaBBiT, PD/00193/2012). S.D. acknowledges support from FWF (P30332). Polish National Science Center (NCN) under the Grant No. UMO-2014/14/A/ST4/00405 (J. R.).5-trifluoromethanesulfonyl-uracil (OTfU), a recently proposed radiosensitizer, is decomposed in the gas-phase by attachment of low-energy electrons. OTfU is a derivative of uracil with a triflate (OTf) group at the C5-position, which substantially increases its ability to undergo effective electron-induced dissociation. We report a rich assortment of fragments formed upon dissociative electron attachment (DEA), mostly by simple bond cleavages (e.g., dehydrogenation or formation of OTf-). The most favorable DEA channel corresponds to the formation of the triflate anion alongside with the reactive uracil-5-yl radical through the cleavage of the O-C5 bond, particularly at about 0 eV. Unlike for halouracils, the parent anion was not detected in our experiments. The experimental findings are accounted by a comprehensive theoretical study carried out at the M06-2X/aug-cc-pVTZ level. The latter comprises the thermodynamic thresholds for the formation of the observed anions calculated under the experimental conditions (383.15 K and 3 × 10-11 atm). The energy-resolved ion yield of the dehydrogenated parent anion, (OTfU-H)-, is discussed in terms of vibrational Feshbach resonances arising from the coupling between the dipole bound state and vibrational levels of the transient negative ion. We also report the mass spectrum of the cations obtained through ionization of OTfU by electrons with a kinetic energy of 70 eV. The current study endorses OTfU as a potential radiosensitizer agent with possible applications in radio-chemotherapy.CeFITec – Centro de Física e Investigação TecnológicaDF – Departamento de FísicaRUNAmeixa, J.Arthur-Baidoo, E.Meißner, R.Makurat, S.Kozak, W.Butowska, K.Ferreira Da Silva, F.Rak, J.Denifl, S.2020-02-15T00:26:17Z2018-10-282018-10-28T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10362/92790eng0021-9606PURE: 10988684https://doi.org/10.1063/1.5050594info: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:RCAAP2024-03-11T04:41:24Zoai:run.unl.pt:10362/92790Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:37:37.050507Repositório 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 Low-energy electron-induced decomposition of 5-trifluoromethanesulfonyl-uracil: A potential radiosensitizer
title Low-energy electron-induced decomposition of 5-trifluoromethanesulfonyl-uracil: A potential radiosensitizer
spellingShingle Low-energy electron-induced decomposition of 5-trifluoromethanesulfonyl-uracil: A potential radiosensitizer
Ameixa, J.
Physics and Astronomy(all)
Physical and Theoretical Chemistry
title_short Low-energy electron-induced decomposition of 5-trifluoromethanesulfonyl-uracil: A potential radiosensitizer
title_full Low-energy electron-induced decomposition of 5-trifluoromethanesulfonyl-uracil: A potential radiosensitizer
title_fullStr Low-energy electron-induced decomposition of 5-trifluoromethanesulfonyl-uracil: A potential radiosensitizer
title_full_unstemmed Low-energy electron-induced decomposition of 5-trifluoromethanesulfonyl-uracil: A potential radiosensitizer
title_sort Low-energy electron-induced decomposition of 5-trifluoromethanesulfonyl-uracil: A potential radiosensitizer
author Ameixa, J.
author_facet Ameixa, J.
Arthur-Baidoo, E.
Meißner, R.
Makurat, S.
Kozak, W.
Butowska, K.
Ferreira Da Silva, F.
Rak, J.
Denifl, S.
author_role author
author2 Arthur-Baidoo, E.
Meißner, R.
Makurat, S.
Kozak, W.
Butowska, K.
Ferreira Da Silva, F.
Rak, J.
Denifl, S.
author2_role author
author
author
author
author
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 Ameixa, J.
Arthur-Baidoo, E.
Meißner, R.
Makurat, S.
Kozak, W.
Butowska, K.
Ferreira Da Silva, F.
Rak, J.
Denifl, S.
dc.subject.por.fl_str_mv Physics and Astronomy(all)
Physical and Theoretical Chemistry
topic Physics and Astronomy(all)
Physical and Theoretical Chemistry
description Grant Nos. PD/BD/114447/2016 and PD/BD/114452/2016. researcher position No. IF-FCT IF/00380/2014. Doctoral Training Programme (RaBBiT, PD/00193/2012). S.D. acknowledges support from FWF (P30332). Polish National Science Center (NCN) under the Grant No. UMO-2014/14/A/ST4/00405 (J. R.).
publishDate 2018
dc.date.none.fl_str_mv 2018-10-28
2018-10-28T00:00:00Z
2020-02-15T00:26:17Z
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/10362/92790
url http://hdl.handle.net/10362/92790
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 0021-9606
PURE: 10988684
https://doi.org/10.1063/1.5050594
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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