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Article

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

by
Carlos Guerra
1,
Sarvesh Kumar
2,
Fernando Aguilar-Galindo
3,
Sergio Díaz-Tendero
4,5,6,*,
Ana I. Lozano
2,
Mónica Mendes
2,
Juan C. Oller
7,
Paulo Limão-Vieira
2 and
Gustavo García
1,8,*
1
Instituto de Física Fundamental, Consejo Superior de Investigaciones Científicas, Serrano 113-bis, 28006 Madrid, Spain
2
Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade NOVA de Lisboa, 2829-516 Caparica, Portugal
3
Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián, Spain
4
Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, 28049 Madrid, Spain
5
Condensed Matter Physics Center (IFIMAC), Universidad Autónoma de Madrid, 28049 Madrid, Spain
6
Institute for Advanced Research in Chemical Science (IAdChem), Universidad Autónoma de Madrid, 28049 Madrid, Spain
7
Centro de Investigaciones Energéticas Medioambientales y Tecnológicas (CIEMAT), Avenida Complutense 22, 28040 Madrid, Spain
8
Centre for Medical Radiation Physics, University of Wollongong, Wollomgong, NSW 2522, Australia
*
Authors to whom correspondence should be addressed.
Int. J. Mol. Sci. 2022, 23(3), 1266; https://doi.org/10.3390/ijms23031266
Submission received: 31 December 2021 / Revised: 17 January 2022 / Accepted: 21 January 2022 / Published: 23 January 2022
(This article belongs to the Special Issue Electron and Photon Interactions with Bio(Related) Molecules)
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Abstract

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.
Keywords: anion–molecule collisions; electron detachment cross sections; positive ion-induced fragmentation; molecular dynamics anion–molecule collisions; electron detachment cross sections; positive ion-induced fragmentation; molecular dynamics

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MDPI and ACS Style

Guerra, C.; Kumar, S.; Aguilar-Galindo, F.; Díaz-Tendero, S.; Lozano, A.I.; Mendes, M.; Oller, J.C.; Limão-Vieira, P.; García, G. Total Electron Detachment and Induced Cationic Fragmentation Cross Sections for Superoxide Anion (O2−) Collisions with Benzene (C6H6) Molecules. Int. J. Mol. Sci. 2022, 23, 1266. https://doi.org/10.3390/ijms23031266

AMA Style

Guerra C, Kumar S, Aguilar-Galindo F, Díaz-Tendero S, Lozano AI, Mendes M, Oller JC, Limão-Vieira P, García G. Total Electron Detachment and Induced Cationic Fragmentation Cross Sections for Superoxide Anion (O2−) Collisions with Benzene (C6H6) Molecules. International Journal of Molecular Sciences. 2022; 23(3):1266. https://doi.org/10.3390/ijms23031266

Chicago/Turabian Style

Guerra, Carlos, Sarvesh Kumar, Fernando Aguilar-Galindo, Sergio Díaz-Tendero, Ana I. Lozano, Mónica Mendes, Juan C. Oller, Paulo Limão-Vieira, and Gustavo García. 2022. "Total Electron Detachment and Induced Cationic Fragmentation Cross Sections for Superoxide Anion (O2−) Collisions with Benzene (C6H6) Molecules" International Journal of Molecular Sciences 23, no. 3: 1266. https://doi.org/10.3390/ijms23031266

APA Style

Guerra, C., Kumar, S., Aguilar-Galindo, F., Díaz-Tendero, S., Lozano, A. I., Mendes, M., Oller, J. C., Limão-Vieira, P., & García, G. (2022). Total Electron Detachment and Induced Cationic Fragmentation Cross Sections for Superoxide Anion (O2−) Collisions with Benzene (C6H6) Molecules. International Journal of Molecular Sciences, 23(3), 1266. https://doi.org/10.3390/ijms23031266

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