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Proton transfer from 1,4-pentadiene to superoxide radical anion: a qtaim analysis

Rodríguez-Serrano, Angela and Daza, Martha and Doerr, Markus and Villaveces, Jose Luis (2014) Proton transfer from 1,4-pentadiene to superoxide radical anion: a qtaim analysis. Revista Colombiana de Química; Vol. 41, núm. 3 (2012); 409-432 0120-2804 .

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Resumen

We studied the bis-allylic proton transferreaction from 1,4-pentadiene to superoxideradical anion (O2·־). Minima andtransition state geometries, as well asthermochemical parameters were computedat the B3LYP/6-311+G(3df,2p)level of theory. The electronic wavefunctions of reactants, intermediates,and products were analyzed within theframework of the Quantum Theory ofAtoms in Molecules. The results showthe formation of strongly hydrogen bondedcomplexes between the 1,4-pentadien-3-yl anion and the hydroperoxylradical as the reaction products. Theseproduct complexes (PCs) are more stablethan the isolated reactants and muchmore stable than the isolated products.This reaction occurs via pre-reactivecomplexes which are more stable thanthe PCs and the transition states. This isin agreement with the fact that the netproton transfer reaction that leads to freeproducts is an endothermic and nonspontaneousprocess.

Tipo de documento:Artículo - Article
Palabras clave:superoxide radical anion, density functional theory, QTAIM, reaction mechanism, proton transfer, 1, 4-pentadiene
Unidad administrativa:Revistas electrónicas UN > Revista Colombiana de Química
Código ID:38980
Enviado por : Dirección Nacional de Bibliotecas STECNICO
Enviado el día :04 Julio 2014 00:32
Ultima modificación:18 Agosto 2014 22:31
Ultima modificación:18 Agosto 2014 22:31
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