New insights into the gas-phase unimolecular fragmentations of [Cysteine-Ca]2+ complexes

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dc.catalogadordfo
dc.contributor.authorHurtado, Marcela
dc.contributor.authorMó, Otilia
dc.contributor.authorYáñez, Manuel
dc.contributor.authorHerrera Orellana, Bárbara Andrea
dc.contributor.authorLamsabhi, Al Mokhtar
dc.date.accessioned2020-10-02T01:25:35Z
dc.date.available2020-10-02T01:25:35Z
dc.date.issued2014
dc.description.abstractThe dominant fragmentation processes in the gas phase of the doubly-charged complexes formed by the association of Ca2+ to cysteine, namely the loss of ammonia and the formation of ammonium ion, have been analyzed in detail in terms of the reaction force profiles, the chemical potential and the reaction electronic flux (REF) calculated at the B3LYP/6-311+G(d, p) level of theory. These analyses show that the investigated ammonia-loss processes can be classified as elementary reactions, whereas the Coulomb explosions yielding NH4+ + [CaC3H3O2S]+ include, at least two elementary steps. The variations of the chemical potential and in particular of the REF permits to identify very easily the subtle differences that exist between processes, such as the ammonia-loss ones which are apparently equal. The bond breaking and the bond formation processes can be followed through the evolution of the corresponding internuclear distances along the reaction coordinate; but the most precise information on where the bond formation or the bond fissions are complete is readily obtained by examining the derivatives of the corresponding bond orders along the reaction coordinate.
dc.format.extent9 páginas
dc.fuente.origenConveris
dc.identifier.doi10.1016/j.comptc.2014.08.015
dc.identifier.issn2210-271X
dc.identifier.urihttps://doi.org/10.1016/j.comptc.2014.08.015
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/46856
dc.identifier.wosidWOS:000343347800006
dc.information.autorucInstituto de Astrofísica; Herrera Orellana Barbara Andrea; S/I; 1243403
dc.language.isoen
dc.nota.accesoContenido parcial
dc.pagina.final46
dc.pagina.inicio38
dc.revistaComputational and Theoretical Chemistryes_ES
dc.rightsacceso restringido
dc.subjectCysteine
dc.subjectGas-phase reactions
dc.subjectCa2+
dc.subjectCoulomb explosion
dc.subjectNeutral loss
dc.subjectReaction electronic flux
dc.subject.ddc510
dc.subject.deweyMatemática física y químicaes_ES
dc.titleNew insights into the gas-phase unimolecular fragmentations of [Cysteine-Ca]2+ complexeses_ES
dc.typeartículo
dc.volumen1047
sipa.codpersvinculados4439
sipa.codpersvinculados1243403
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