TY - JOUR
T1 - Electron Scattering from 1-Methyl-5-Nitroimidazole
T2 - Cross-Sections for Modeling Electron Transport through Potential Radiosensitizers
AU - Lozano, Ana I.
AU - Álvarez, Lidia
AU - García-Abenza, Adrián
AU - Guerra, Carlos
AU - Kossoski, Fábris
AU - Rosado, Jaime
AU - Blanco, Francisco
AU - Oller, Juan Carlos
AU - Hasan, Mahmudul
AU - Centurion, Martin
AU - Weber, Thorsten
AU - Slaughter, Daniel S.
AU - Mootheril, Deepthy M.
AU - Dorn, Alexander
AU - Kumar, Sarvesh
AU - Limão-Vieira, Paulo
AU - Colmenares, Rafael
AU - García, Gustavo
N1 - Funding Information:
info:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F00068%2F2020/PT#
info:eu-repo/grantAgreement/FCT/3599-PPCDT/PTDC%2FFIS-AQM%2F31281%2F2017/PT#
The 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.
PY - 2023/7/29
Y1 - 2023/7/29
N2 - In 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.
AB - In 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.
KW - dissociation
KW - electron impact molecular fragmentation
KW - electron scattering cross-sections
KW - ionization
KW - molecular radiosensitizers
KW - radiation damage
UR - http://www.scopus.com/inward/record.url?scp=85167893076&partnerID=8YFLogxK
U2 - 10.3390/ijms241512182
DO - 10.3390/ijms241512182
M3 - Article
C2 - 37569557
AN - SCOPUS:85167893076
SN - 1661-6596
VL - 24
JO - International Journal of Molecular Sciences
JF - International Journal of Molecular Sciences
IS - 15
M1 - 12182
ER -