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Electron Scattering from 1-Methyl-5-Nitroimidazole

2023-07-29Artigo científico Acesso aberto
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dc.contributor.authorLozano, Ana I.
dc.contributor.authorÁlvarez, Lidia
dc.contributor.authorGarcía-Abenza, Adrián
dc.contributor.authorGuerra, Carlos
dc.contributor.authorKossoski, Fábris
dc.contributor.authorRosado, Jaime
dc.contributor.authorBlanco, Francisco
dc.contributor.authorOller, Juan Carlos
dc.contributor.authorHasan, Mahmudul
dc.contributor.authorCenturion, Martin
dc.contributor.authorWeber, Thorsten
dc.contributor.authorSlaughter, Daniel S.
dc.contributor.authorMootheril, Deepthy M.
dc.contributor.authorDorn, Alexander
dc.contributor.authorKumar, Sarvesh
dc.contributor.authorLimão-Vieira, Paulo
dc.contributor.authorColmenares, Rafael
dc.contributor.authorGarcía, Gustavo
dc.contributor.institutionDF – Departamento de Física
dc.contributor.institutionCeFITec – Centro de Física e Investigação Tecnológica
dc.contributor.pblMDPI - Multidisciplinary Digital Publishing Institute
dc.date.accessioned2023-11-09T22:09:52Z
dc.date.available2023-11-09T22:09:52Z
dc.date.issued2023-07-29
dc.descriptionThe authors acknowledge support from the Spanish Ministries of Science and Innovation and Ministry of Universities, the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences and the Max-Planck Institute for Nuclear Physics (Germany). The work is part of COST Action CA18212-Molecular Dynamics in the GAS phase (MD-GAS) and the EURAMET 21GRD02 BIOSPHERE project. Funding Information: This study was partially supported by the Spanish Ministerio de Ciencia e Innovación (Project PID2019-104727RB-C21) and the Spanish Ministerio de Universidades (Project PRX21/00340). Work performed at Lawrence Berkeley National Laboratory was supported by the U.S. Department of Energy (DOE), Office of Science (Sc), Division of Chemical Sciences, Geosciences and Biosciences (CSGB) of the Office of Basic Energy Sciences (BES) under Contract DE-AC02-05CH11231. M.H. and M.C. were supported by the DOE, Sc, BES, CSGB under award no. DESC0019482. A.I.L. Publisher Copyright: © 2023 by the authors.
dc.description.abstractIn this study, we present a complete set of electron scattering cross-sections from 1-Methyl-5-Nitroimidazole (1M5NI) molecules for impact energies ranging from 0.1 to 1000 eV. This information is relevant to evaluate the potential role of 1M5NI as a molecular radiosensitizers. The total electron scattering cross-sections (TCS) that we previously measured with a magnetically confined electron transmission apparatus were considered as the reference values for the present analysis. Elastic scattering cross-sections were calculated by means of two different schemes: The Schwinger multichannel (SMC) method for the lower energies (below 15 eV) and the independent atom model-based screening-corrected additivity rule with interferences (IAM-SCARI) for higher energies (above 15 eV). The latter was also applied to calculate the total ionization cross-sections, which were complemented with experimental values of the induced cationic fragmentation by electron impact. Double differential ionization cross-sections were measured with a reaction microscope multi-particle coincidence spectrometer. Using a momentum imaging spectrometer, direct measurements of the anion fragment yields and kinetic energies by the dissociative electron attachment are also presented. Cross-sections for the other inelastic channels were derived with a self-consistent procedure by sampling their values at a given energy to ensure that the sum of the cross-sections of all the scattering processes available at that energy coincides with the corresponding TCS. This cross-section data set is ready to be used for modelling electron-induced radiation damage at the molecular level to biologically relevant media containing 1M5NI as a potential radiosensitizer. Nonetheless, a proper evaluation of its radiosensitizing effects would require further radiobiological experiments.en
dc.description.versionpublishersversion
dc.description.versionpublished
dc.format.extent20
dc.format.extent3587061
dc.identifier.doi10.3390/ijms241512182
dc.identifier.issn1661-6596
dc.identifier.otherPURE: 75766242
dc.identifier.otherPURE UUID: 13d28ae3-e604-4ade-8c16-b9d9151ae52c
dc.identifier.otherScopus: 85167893076
dc.identifier.otherWOS: 001046276900001
dc.identifier.otherPubMed: 37569557
dc.identifier.otherPubMedCentral: PMC10418670
dc.identifier.otherORCID: /0000-0003-2696-1152/work/151411917
dc.identifier.urihttp://hdl.handle.net/10362/159772
dc.identifier.urlhttps://www.scopus.com/pages/publications/85167893076
dc.language.isoeng
dc.peerreviewedyes
dc.relationFunding Information: info:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F00068%2F2020/PT
dc.relationinfo:eu-repo/grantAgreement/FCT/3599-PPCDT/PTDC%2FFIS-AQM%2F31281%2F2017/PT
dc.relationDecomposition of biological molecular targets by electron transfer experiments
dc.subjectdissociation
dc.subjectelectron impact molecular fragmentation
dc.subjectelectron scattering cross-sections
dc.subjectionization
dc.subjectmolecular radiosensitizers
dc.subjectradiation damage
dc.subjectCatalysis
dc.subjectMolecular Biology
dc.subjectSpectroscopy
dc.subjectComputer Science Applications
dc.subjectPhysical and Theoretical Chemistry
dc.subjectOrganic Chemistry
dc.subjectInorganic Chemistry
dc.titleElectron Scattering from 1-Methyl-5-Nitroimidazoleen
dc.title.subtitleCross-Sections for Modeling Electron Transport through Potential Radiosensitizersen
dc.typejournal article
degois.publication.issue15
degois.publication.titleInternational Journal of Molecular Sciences
degois.publication.volume24
dspace.entity.typePublication
oaire.awardNumberPTDC/FIS-AQM/31281/2017
oaire.awardTitleDecomposition of biological molecular targets by electron transfer experiments
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/3599-PPCDT/PTDC%2FFIS-AQM%2F31281%2F2017/PT
oaire.fundingStream3599-PPCDT
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsopenAccess
relation.isProjectOfPublication04830dc6-5d44-4d73-bba4-48331a822478
relation.isProjectOfPublication.latestForDiscovery04830dc6-5d44-4d73-bba4-48331a822478

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