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

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

<p>We studied the bis-allylic proton transfer<br />reaction from 1,4-pentadiene to superoxide<br />radical anion (O2<br />·־). Minima and<br />transition state geometries, as well as<br />thermochemical parameters were computed<br />at the B3LYP/6-311+G(3df,...

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Bibliographic Details
Main Authors: Angela Rodríguez-Serrano, Martha Daza, Markus Doerr, Jose Luis Villaveces
Format: Article
Language:English
Published: Universidad Nacional de Colombia 2014-04-01
Series:Revista Colombiana de Química
Subjects:
superoxide radical anion, density functional theory, QTAIM, reaction mechanism, proton transfer, 1,4-pentadiene
Online Access:http://www.revistas.unal.edu.co/index.php/rcolquim/article/view/42916

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http://www.revistas.unal.edu.co/index.php/rcolquim/article/view/42916

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