Digging on the mechanism of some Diels-Alder reactions: the role of the reaction electronic flux

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dc.contributor.authorHernandez-Mancera, Jennifer Paola
dc.contributor.authorVivas-Reyes, Ricardo
dc.contributor.authorGutierrez-Oliva, Soledad
dc.contributor.authorHerrera, Barbara
dc.contributor.authorToro-Labbe, Alejandro
dc.date.accessioned2025-01-20T20:08:14Z
dc.date.available2025-01-20T20:08:14Z
dc.date.issued2023
dc.description.abstractWithin the framework of the reaction force analysis, numerical data obtained from DFT calculations were used to characterize the mechanism of three Diels-Alder reactions involving three substituted furandione as dienophile, and a chiral anthracene, as diene. Then, the Marcus potential energy function and the activation strain model were used to rationalize the energetics of the reactions and to obtain physical insights on the nature of activation energies. It has been found that the activation processes are dominated by structural arrangements of reactants, basically due to the approach of the diene to the dienophile to start the reaction. Besides, the electronic activity taking place along the reaction coordinate have been analyzed through the reaction electronic flux. It has been found that the electronic activity that emerge more intensively within the transition-state region, is mainly due to electronic transfer effects, due to the breaking and forming & pi; bonds. Although polarization effects are also present but to a lesser extent.
dc.description.funderANID (Chile)
dc.fuente.origenWOS
dc.identifier.doi10.1007/s00214-023-03019-3
dc.identifier.eissn1432-2234
dc.identifier.issn1432-881X
dc.identifier.urihttps://doi.org/10.1007/s00214-023-03019-3
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/91883
dc.identifier.wosidWOS:001040461800002
dc.issue.numero8
dc.language.isoen
dc.revistaTheoretical chemistry accounts
dc.rightsacceso restringido
dc.subjectDiels-Alder mechanism
dc.subjectReaction force analysis
dc.subjectReaction electronic flux
dc.subjectConceptual DFT
dc.subjectFurandione
dc.subject.ods03 Good Health and Well-being
dc.subject.odspa03 Salud y bienestar
dc.titleDigging on the mechanism of some Diels-Alder reactions: the role of the reaction electronic flux
dc.typeartículo
dc.volumen142
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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