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

Electron 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 time-of-flight mass a...

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Authors: Mendes, Mónica, García, Gustavo, Bacchus-Montabonel, Marie-Christine, Limão-Vieira, P.
Format: article
Status:Published version
Publication Date:2019
Country:España
Institution:Consejo Superior de Investigaciones Científicas (CSIC)
Repository:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/197186
Online Access:http://hdl.handle.net/10261/197186
Access Level:Open access
Keyword:nitroimidazoles
Electron transfer
time-of-flight (TOF) mass spectrometry
fragmentation pattern
negative ions
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spelling Electron transfer induced decomposition in potassium–nitroimidazoles collisions: an experimental and theoretical workMendes, MónicaGarcía, GustavoBacchus-Montabonel, Marie-ChristineLimão-Vieira, P.nitroimidazolesElectron transfertime-of-flight (TOF) mass spectrometryfragmentation patternnegative ionsElectron 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 time-of-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.This research was funded by the Portuguese National Funding Agency FCT-MCTES through PD/BD/106038/2015 and research grants UID/FIS/00068/2019 (CEFITEC) and PTDC/FIS-AQM/31281/2017. This work was also supported by the Radiation Biology and Biophysics Doctoral Training Programme (RaBBiT, PD/00193/2012) and UID/Multi/04378/2013 (UCIBIO). G.G. was partially funded by the Spanish Ministerio de Ciencia, Innovación y Universidades (project no. FIS2016-80440) and CSIC(project no. LINKA20085).Peer reviewedMultidisciplinary Digital Publishing InstituteFundação para a Ciência e a Tecnologia (Portugal)Ministerio de Economía y Competitividad (España)Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2019201920192019info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/197186reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2016-80440-Phttps://doi.org/10.3390/ijms20246170Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/1971862026-05-22T06:33:51Z
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
nitroimidazoles
Electron transfer
time-of-flight (TOF) mass spectrometry
fragmentation pattern
negative ions
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
dc.creator.none.fl_str_mv Mendes, Mónica
García, Gustavo
Bacchus-Montabonel, Marie-Christine
Limão-Vieira, P.
author Mendes, Mónica
author_facet Mendes, Mónica
García, Gustavo
Bacchus-Montabonel, Marie-Christine
Limão-Vieira, P.
author_role author
author2 García, Gustavo
Bacchus-Montabonel, Marie-Christine
Limão-Vieira, P.
author2_role author
author
author
dc.contributor.none.fl_str_mv Fundação para a Ciência e a Tecnologia (Portugal)
Ministerio de Economía y Competitividad (España)
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv nitroimidazoles
Electron transfer
time-of-flight (TOF) mass spectrometry
fragmentation pattern
negative ions
topic nitroimidazoles
Electron transfer
time-of-flight (TOF) mass spectrometry
fragmentation pattern
negative ions
description Electron 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 time-of-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.
publishDate 2019
dc.date.none.fl_str_mv 2019
2019
2019
2019
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/197186
url http://hdl.handle.net/10261/197186
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2016-80440-P
https://doi.org/10.3390/ijms20246170
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Multidisciplinary Digital Publishing Institute
publisher.none.fl_str_mv Multidisciplinary Digital Publishing Institute
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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