Details

Autor(en) / Beteiligte

• Rodríguez-Serrano, Angela
• Daza, Martha
• Doerr, Markus
• Villaveces, Jose Luis

Titel

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

Ist Teil von

• Revista colombiana de química, 2012-09, Vol.41 (3), p.409

Ort / Verlag

Bogota: Universidad Nacional de Colombia

Erscheinungsjahr

2012

Link zum Volltext

Quelle

EZB Electronic Journals Library

Beschreibungen/Notizen

• We studied the bis-allylic proton transfer reaction from 1,4-pentadiene to superoxide radical anion [see PDF]. Minima and transition state geometries, as well as thermochemical parameters were computed at the B3LYP/6-311+G(3df,2p) level of theory. The electronic wave functions of reactants, intermediates, and products were analyzed within the framework of the Quantum Theory of Atoms in Molecules. The results show the formation of strongly hydrogen bonded complexes between the 1,4-pentadien- 3-yl anion and the hydroperoxyl radical as the reaction products. These product complexes (PCs) are more stable than the isolated reactants and much more stable than the isolated products. This reaction occurs via pre-reactive complexes which are more stable than the PCs and the transition states. This is in agreement with the fact that the net proton transfer reaction that leads to free products is an endothermic and nonspontaneous process.