Insights into the mechanism of an S N2 reaction from the reaction force and the reaction electronic flux

dc.creatorGiri, Santanab
dc.creatorEchegaray, Eleonora
dc.creatorAyers, Paul W.
dc.creatorNúñez Vásquez, Álvaro
dc.creatorLund Plantat, Fernando
dc.creatorToro Labbé, Alejandro
dc.date.accessioned2018-12-20T14:13:50Z
dc.date.available2018-12-20T14:13:50Z
dc.date.created2018-12-20T14:13:50Z
dc.date.issued2012
dc.identifier| J. Phys. Chem. A 2012, 116, 10015−10026
dc.identifier10895639
dc.identifier15205215
dc.identifier10.1021/jp3076707
dc.identifierhttp://repositorio.uchile.cl/handle/2250/154983
dc.description.abstractThe mechanism of a simple S N2 reaction, viz; OH - + CH 3F = CH 3OH + F - has been studied within the framework of reaction force and reaction electronic flux. We have computationally investigated three different types of reaction mechanisms with two different types of transition states, leading to two different products. The electronic transfer contribution of the reaction electronic flux was found to play a crucial role in this reaction. Natural bond order analysis and dual descriptor provide additional support for elucidating the mechanism of this reaction
dc.languageen
dc.publisherAmerican Chemical Society
dc.rightshttp://creativecommons.org/licenses/by-nc-nd/3.0/cl/
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Chile
dc.sourceJournal of Physical Chemistry A
dc.subjectDensity-functional theory
dc.subjectPotential -energy surface
dc.subjectNucleophilic displacement-reactions
dc.subjectGas-phase
dc.subjectChemical reactivity
dc.subjectAB-initio
dc.subjectExcitation-energies
dc.subjectReaction coordinate
dc.subjectHydrogen-transfer
dc.subjectActivation
dc.titleInsights into the mechanism of an S N2 reaction from the reaction force and the reaction electronic flux
dc.typeArtículos de revistas


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