Understanding the Physics and Chemistry of Reaction Mechanisms from Atomic Contributions: A Reaction Force Perspective

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dc.contributor.authorVoehringer Martinez, Esteban
dc.contributor.authorToro Labbe, Alejandro
dc.date.accessioned2024-01-10T14:22:21Z
dc.date.available2024-01-10T14:22:21Z
dc.date.issued2012
dc.description.abstractStudying chemical reactions involves the knowledge of the reaction mechanism. Despite activation barriers describing the kinetics or reaction energies reflecting thermodynamic aspects, identifying the underlying physics and chemistry along the reaction path contributes essentially to the overall understanding of reaction mechanisms, especially for catalysis. In the past years the reaction force has evolved as a valuable tool to discern between structural changes and electrons' rearrangement in chemical reactions. It provides a framework to analyze chemical reactions and additionally a rational partition of activation and reaction energies. Here, we propose to separate these energies further in atomic contributions, which will shed new insights in the underlying reaction mechanism. As first case studies we analyze two intramolecular proton transfer reactions. Despite the atom based separation of activation barriers and reaction energies, we also assign the participation of each atom in structural changes or electrons' rearrangement along the intrinsic reaction coordinate. These participations allow us to identify the role of each atom in the two reactions and therfore the underlying chemistry. The knowledge of the reaction chemistry immediately leads us to suggest replacements with other atom types that would facilitate certain processes in the reaction. The characterization of the contribution of each atom to the reaction energetics, additionally, identifies the reactive center of a molecular system that unites the main atoms contributing to the potential energy change along the reaction path.
dc.description.funderFONDECYT
dc.description.funderProyecto FONDECYT
dc.fechaingreso.objetodigital2024-04-23
dc.format.extent5 páginas
dc.fuente.origenWOS
dc.identifier.doi10.1021/jp303075k
dc.identifier.eissn1520-5215
dc.identifier.issn1089-5639
dc.identifier.pubmedidMEDLINE:22746292
dc.identifier.urihttps://doi.org/10.1021/jp303075k
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/79916
dc.identifier.wosidWOS:000306264100019
dc.information.autorucQuímica;Toro A;S/I;99827
dc.issue.numero27
dc.language.isoen
dc.nota.accesocontenido parcial
dc.pagina.final7423
dc.pagina.inicio7419
dc.publisherAMER CHEMICAL SOC
dc.revistaJOURNAL OF PHYSICAL CHEMISTRY A
dc.rightsacceso restringido
dc.subjectCHEMICAL-REACTIONS
dc.subjectHYDROGEN-TRANSFER
dc.subjectPATH
dc.subject.ods03 Good Health and Well-being
dc.subject.odspa03 Salud y bienestar
dc.titleUnderstanding the Physics and Chemistry of Reaction Mechanisms from Atomic Contributions: A Reaction Force Perspective
dc.typeartículo
dc.volumen116
sipa.codpersvinculados99827
sipa.indexWOS
sipa.indexScopus
sipa.trazabilidadCarga SIPA;09-01-2024
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