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dc.creatorRamírez Varas, Lautaro Javier
dc.creatorFantuzzi, Felipe
dc.creatorCoutinho, Lucia Helena
dc.creatorBernini, R. B.
dc.creatorChaer Nascimento, Marco Antonio
dc.creatorde Souza, Gerardo Gerson Bezerra
dc.date.accessioned2020-09-23T15:46:54Z
dc.date.available2020-09-23T15:46:54Z
dc.date.issued2020
dc.identifier.citationhttps://pubs.rsc.org/en/content/articlelanding/2020/RA/D0RA05979J#!divAbstract
dc.identifier.issn2046-2069
dc.identifier.urihttps://hdl.handle.net/10669/81620
dc.description.abstractDisulfide bonds (–S–S–) are commonly present in biomolecules and have also been detected in astrophysical environments. In this work, the stability of the disulfide bond towards double ionization is investigated using quantum chemical calculations and photoelectron photoion photoion coincidence (PEPIPICO) spectroscopy measurements on the prototype dimethyl disulfide (CH3SSCH3, DMDS) molecule. The experiments were performed using high energy synchrotron radiation photons before (2465.0 eV) and at (2470.9 eV) the first sigma resonance around the S 1s edge. We applied the multivariate normal distribution analysis to identify the most plausible ionic fragmentation mechanisms from the doubly ionized DMDS. By mapping the minimum energy structures on the dicationic C2H6S22+ potential energy surface, we show that disulfide bonds are only present in high-lying isomers, in contrast to their analogous neutral systems. Our results also indicate that the number of fragment ions containing a disulfide bond for both photon energies is negligible. Taken together, our results reveal that the disulfide bond is severely damaged as a consequence of sulfur core–shell ionization processes, due to the lowering of its thermodynamic stability in multiply-charged systems.es_ES
dc.description.sponsorshipUniversidad de Costa Rica/[]/UCR/Costa Ricaes_ES
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico/[]/CNPq/Brasiles_ES
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado do Rio de Janeiro/[]/FAPERJ/Brasiles_ES
dc.description.sponsorshipCoordenação de aperfeiçoamento de pessoal de nivel superior/[]/CAPES/Brasiles_ES
dc.language.isoen_USes_ES
dc.sourceRSC Advances, vol.10(58), pp.35039-35048es_ES
dc.subjectDisulfide bondses_ES
dc.subjectSynchrotron Radiationes_ES
dc.subjectPEPIPICOes_ES
dc.subjectTOF-MSes_ES
dc.subjectRadiation damagees_ES
dc.titleAre disulfide bonds resilient to double ionization? Insights from coincidence spectroscopy and ab initio calculationses_ES
dc.typeartículo científico
dc.identifier.doi10.1039/d0ra05979j
dc.description.procedenceUCR::Vicerrectoría de Docencia::Ingeniería::Facultad de Ingeniería::Escuela de Ingeniería Químicaes_ES
dc.identifier.codproyecto325-B6-280


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