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Experimental and theoretical studies of dissociative electron attachment to metabolites oxaloacetic and citric acids

  • In this contribution the dissociative electron attachment to metabolites found in aerobic organisms, namely oxaloacetic and citric acids, was studied both experimentally by means of a crossed-beam setup and theoretically through density functional theory calculations. Prominent negative ion resonances from both compounds are observed peaking below 0.5 eV resulting in intense formation of fragment anions associated with a decomposition of the carboxyl groups. In addition, resonances at higher energies (3–9 eV) are observed exclusively from the decomposition of the oxaloacetic acid. These fragments are generated with considerably smaller intensities. The striking findings of our calculations indicate the different mechanism by which the near 0 eV electron is trapped by the precursor molecule to form the transitory negative ion prior to dissociation. For the oxaloacetic acid, the transitory anion arises from the capture of the electron directly into some valence states, while, for the citric acid, dipole- or multipole-bound statesIn this contribution the dissociative electron attachment to metabolites found in aerobic organisms, namely oxaloacetic and citric acids, was studied both experimentally by means of a crossed-beam setup and theoretically through density functional theory calculations. Prominent negative ion resonances from both compounds are observed peaking below 0.5 eV resulting in intense formation of fragment anions associated with a decomposition of the carboxyl groups. In addition, resonances at higher energies (3–9 eV) are observed exclusively from the decomposition of the oxaloacetic acid. These fragments are generated with considerably smaller intensities. The striking findings of our calculations indicate the different mechanism by which the near 0 eV electron is trapped by the precursor molecule to form the transitory negative ion prior to dissociation. For the oxaloacetic acid, the transitory anion arises from the capture of the electron directly into some valence states, while, for the citric acid, dipole- or multipole-bound states mediate the transition into the valence states. What is also of high importance is that both compounds while undergoing DEA reactions generate highly reactive neutral species that can lead to severe cell damage in a biological environment.zeige mehrzeige weniger

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Verfasserangaben:Janina KopyraORCiD, Paulina WierzbickaORCiD, Adrian Tulwin, Guillaume Thiam, Ilko BaldORCiDGND, Franck RabilloudORCiD, Hassan Abdoul-CarimeORCiD
URN:urn:nbn:de:kobv:517-opus4-521829
DOI:https://doi.org/10.25932/publishup-52182
ISSN:1866-8372
Titel des übergeordneten Werks (Deutsch):Postprints der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe
Schriftenreihe (Bandnummer):Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe (1156)
Publikationstyp:Postprint
Sprache:Englisch
Datum der Erstveröffentlichung:07.06.2021
Erscheinungsjahr:2021
Veröffentlichende Institution:Universität Potsdam
Datum der Freischaltung:18.10.2021
Freies Schlagwort / Tag:citric acid; dissociative electron attachment; mass spectrometry; negative ions; oxaloacetic acid
Ausgabe:1156
Seitenanzahl:16
Quelle:Int. J. Mol. Sci. 2021, 22(14), 7676; https://doi.org/10.3390/ijms22147676
Organisationseinheiten:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
DDC-Klassifikation:5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften
Peer Review:Referiert
Publikationsweg:Open Access / Green Open-Access
Lizenz (Deutsch):License LogoCC-BY - Namensnennung 4.0 International
Externe Anmerkung:Bibliographieeintrag der Originalveröffentlichung/Quelle
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