The mechanism of Menshutkin reaction in gas and solvent phases from the perspective of reaction electronic flux

dc.creatorGiri, Santanab
dc.creatorInostroza-Rivera, Ricardo
dc.creatorHerrera, Bárbara
dc.creatorNúñez Vásquez, Álvaro
dc.creatorLund Plantat, Fernando
dc.creatorToro Labbé, Alejandro
dc.date.accessioned2018-12-20T14:17:23Z
dc.date.available2018-12-20T14:17:23Z
dc.date.created2018-12-20T14:17:23Z
dc.date.issued2014
dc.identifierJournal of Molecular Modeling, Volumen 20, Issue 9, 2018, Pages 1-9
dc.identifier09485023
dc.identifier16102940
dc.identifier10.1007/s00894-014-2353-y
dc.identifierhttps://repositorio.uchile.cl/handle/2250/155483
dc.description.abstract© 2014, Springer-Verlag Berlin Heidelberg.The mechanism of Menshutkin reaction, NH3 + CH3Cl = [CH3–NH3]+ + Cl-, has been thoroughly studied in both gas and solvent (H2O and cyclohexane) phase. It has been found that solvents favor the reaction, both thermodynamically and kinetically. The electronic activity that drives the mechanism of the reaction was identified, fully characterized, and associated to specific chemical events, bond forming/breaking processes, by means of the reaction electronic flux. This led to a complete picture of the reaction mechanism that was independently confirmed by natural bond-order analysis and the dual descriptor for chemical reactivity and selectivity along the reaction path.
dc.languageen
dc.publisherSpringer Verlag
dc.rightshttp://creativecommons.org/licenses/by-nc-nd/3.0/cl/
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Chile
dc.sourceJournal of Molecular Modeling
dc.subjectDensity functional theory
dc.subjectDual descriptor of chemical reactivity and selectivity
dc.subjectMenshutkin reaction
dc.subjectReaction electronic flux
dc.titleThe mechanism of Menshutkin reaction in gas and solvent phases from the perspective of reaction electronic flux
dc.typeArtículo de revista


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