Total Electron Detachment and Induced Cationic Fragmentation Cross Sections for Superoxide Anion (O2−) Collisions with Benzene (C6H6) Molecules

Detalhes bibliográficos
Autor(a) principal: Guerra, Carlos
Data de Publicação: 2022
Outros Autores: Kumar, Sarvesh, Aguilar-Galindo, Fernando, Díaz-Tendero, Sergio, Lozano, Ana I., Mendes, Mónica, Oller, Juan C., Limão-Vieira, Paulo, García, Gustavo
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
Texto Completo: http://hdl.handle.net/10362/143206
Resumo: Funding Information: Acknowledgments: This article is based upon work from COST action CA18212—Molecular Dynamics in the GAS phase (MD-GAS), supported by COST (European Cooperation in Science and Technology). The authors acknowledge the generous allocation of computer time at the Centro de Computación Científica at the Universidad Autónoma de Madrid (CCC-UAM). CG acknowledges funding from the IFHARU-SENACYT Program of Panamá through the Grant No. 270-2018-364. SK acknowledges the Portuguese National Funding Agency FCT through the and ERASMUS+ 29191(533)107/2019/SMT and PTDC/FIS-AQM/31281/2017. This work was also supported by the Radiation Biology and Biophysics Doctoral Training Programme (RaBBiT; Grant PD/00193/2012) Publisher Copyright: © 2022 by the authors. Licensee MDPI, Basel, Switzerland.
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spelling Total Electron Detachment and Induced Cationic Fragmentation Cross Sections for Superoxide Anion (O2−) Collisions with Benzene (C6H6) MoleculesAnion–molecule collisionsElectron detachment cross sectionsMolecular dynamicsPositive ion-induced fragmentationCatalysisMolecular BiologySpectroscopyComputer Science ApplicationsPhysical and Theoretical ChemistryOrganic ChemistryInorganic ChemistryFunding Information: Acknowledgments: This article is based upon work from COST action CA18212—Molecular Dynamics in the GAS phase (MD-GAS), supported by COST (European Cooperation in Science and Technology). The authors acknowledge the generous allocation of computer time at the Centro de Computación Científica at the Universidad Autónoma de Madrid (CCC-UAM). CG acknowledges funding from the IFHARU-SENACYT Program of Panamá through the Grant No. 270-2018-364. SK acknowledges the Portuguese National Funding Agency FCT through the and ERASMUS+ 29191(533)107/2019/SMT and PTDC/FIS-AQM/31281/2017. This work was also supported by the Radiation Biology and Biophysics Doctoral Training Programme (RaBBiT; Grant PD/00193/2012) Publisher Copyright: © 2022 by the authors. Licensee MDPI, Basel, Switzerland.In this study, novel experimental total electron detachment cross sections for O2− collisions with benzene molecules are reported for the impact energy range (10–1000 eV), as measured with a transmission beam apparatus. By analysing the positively charged species produced during the collision events, relative total ionisation cross sections were derived in the incident energy range of 160–900 eV. Relative partial ionisation cross sections for fragments with m/z ≤ 78 u were also given in this energy range. We also confirmed that heavier compounds (m/z > 78 u) formed for impact energies between 550 and 800 eV. In order to further our knowledge about the collision dynamics governing the fragmentation of such heavier molecular compounds, we performed molecular dynamics calculations within the framework of the Density Functional Theory (DFT). These results demonstrated that the fragmentation of these heavier compounds strongly supports the experimental evidence of m/z = 39–42, 50, 60 (u) cations formation, which contributed to the broad local maximum in the total ionisation observed from 550 to 800 eV. This work reveals the reactivity induced by molecular anions colliding with hydrocarbons at high energies, processes that can take place in the interstellar medium under various local conditions.DF – Departamento de FísicaCeFITec – Centro de Física e Investigação TecnológicaRUNGuerra, CarlosKumar, SarveshAguilar-Galindo, FernandoDíaz-Tendero, SergioLozano, Ana I.Mendes, MónicaOller, Juan C.Limão-Vieira, PauloGarcía, Gustavo2022-08-23T22:18:21Z2022-01-232022-01-23T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article14application/pdfhttp://hdl.handle.net/10362/143206eng1661-6596PURE: 42979751https://doi.org/10.3390/ijms23031266info:eu-repo/semantics/openAccessreponame:Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)instname:FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologiainstacron:RCAAP2024-05-22T18:04:30Zoai:run.unl.pt:10362/143206Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireinfo@rcaap.ptopendoar:https://opendoar.ac.uk/repository/71602025-05-28T17:35:19.636225Repositórios Científicos de Acesso Aberto de Portugal (RCAAP) - FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologiafalse
dc.title.none.fl_str_mv Total Electron Detachment and Induced Cationic Fragmentation Cross Sections for Superoxide Anion (O2−) Collisions with Benzene (C6H6) Molecules
title Total Electron Detachment and Induced Cationic Fragmentation Cross Sections for Superoxide Anion (O2−) Collisions with Benzene (C6H6) Molecules
spellingShingle Total Electron Detachment and Induced Cationic Fragmentation Cross Sections for Superoxide Anion (O2−) Collisions with Benzene (C6H6) Molecules
Guerra, Carlos
Anion–molecule collisions
Electron detachment cross sections
Molecular dynamics
Positive ion-induced fragmentation
Catalysis
Molecular Biology
Spectroscopy
Computer Science Applications
Physical and Theoretical Chemistry
Organic Chemistry
Inorganic Chemistry
title_short Total Electron Detachment and Induced Cationic Fragmentation Cross Sections for Superoxide Anion (O2−) Collisions with Benzene (C6H6) Molecules
title_full Total Electron Detachment and Induced Cationic Fragmentation Cross Sections for Superoxide Anion (O2−) Collisions with Benzene (C6H6) Molecules
title_fullStr Total Electron Detachment and Induced Cationic Fragmentation Cross Sections for Superoxide Anion (O2−) Collisions with Benzene (C6H6) Molecules
title_full_unstemmed Total Electron Detachment and Induced Cationic Fragmentation Cross Sections for Superoxide Anion (O2−) Collisions with Benzene (C6H6) Molecules
title_sort Total Electron Detachment and Induced Cationic Fragmentation Cross Sections for Superoxide Anion (O2−) Collisions with Benzene (C6H6) Molecules
author Guerra, Carlos
author_facet Guerra, Carlos
Kumar, Sarvesh
Aguilar-Galindo, Fernando
Díaz-Tendero, Sergio
Lozano, Ana I.
Mendes, Mónica
Oller, Juan C.
Limão-Vieira, Paulo
García, Gustavo
author_role author
author2 Kumar, Sarvesh
Aguilar-Galindo, Fernando
Díaz-Tendero, Sergio
Lozano, Ana I.
Mendes, Mónica
Oller, Juan C.
Limão-Vieira, Paulo
García, Gustavo
author2_role author
author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv DF – Departamento de Física
CeFITec – Centro de Física e Investigação Tecnológica
RUN
dc.contributor.author.fl_str_mv Guerra, Carlos
Kumar, Sarvesh
Aguilar-Galindo, Fernando
Díaz-Tendero, Sergio
Lozano, Ana I.
Mendes, Mónica
Oller, Juan C.
Limão-Vieira, Paulo
García, Gustavo
dc.subject.por.fl_str_mv Anion–molecule collisions
Electron detachment cross sections
Molecular dynamics
Positive ion-induced fragmentation
Catalysis
Molecular Biology
Spectroscopy
Computer Science Applications
Physical and Theoretical Chemistry
Organic Chemistry
Inorganic Chemistry
topic Anion–molecule collisions
Electron detachment cross sections
Molecular dynamics
Positive ion-induced fragmentation
Catalysis
Molecular Biology
Spectroscopy
Computer Science Applications
Physical and Theoretical Chemistry
Organic Chemistry
Inorganic Chemistry
description Funding Information: Acknowledgments: This article is based upon work from COST action CA18212—Molecular Dynamics in the GAS phase (MD-GAS), supported by COST (European Cooperation in Science and Technology). The authors acknowledge the generous allocation of computer time at the Centro de Computación Científica at the Universidad Autónoma de Madrid (CCC-UAM). CG acknowledges funding from the IFHARU-SENACYT Program of Panamá through the Grant No. 270-2018-364. SK acknowledges the Portuguese National Funding Agency FCT through the and ERASMUS+ 29191(533)107/2019/SMT and PTDC/FIS-AQM/31281/2017. This work was also supported by the Radiation Biology and Biophysics Doctoral Training Programme (RaBBiT; Grant PD/00193/2012) Publisher Copyright: © 2022 by the authors. Licensee MDPI, Basel, Switzerland.
publishDate 2022
dc.date.none.fl_str_mv 2022-08-23T22:18:21Z
2022-01-23
2022-01-23T00:00:00Z
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/10362/143206
url http://hdl.handle.net/10362/143206
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 1661-6596
PURE: 42979751
https://doi.org/10.3390/ijms23031266
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 14
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dc.source.none.fl_str_mv reponame:Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
instname:FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
instacron:RCAAP
instname_str FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
instacron_str RCAAP
institution RCAAP
reponame_str Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
collection Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
repository.name.fl_str_mv Repositórios Científicos de Acesso Aberto de Portugal (RCAAP) - FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
repository.mail.fl_str_mv info@rcaap.pt
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