Proton transfer from 1,4-pentadiene to superoxide radical anion: a QTAIM analysis
We studied the bis-allylic proton transfer reaction from 1,4-pentadiene to supero - xide radical anion (O 2 ־· ). Minima and transition state geometries, as well as thermochemical parameters were com - puted at the B3LYP/6-311+G(3df,2p) level of theory. The electronic wave functions of reactants, in...
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| Pubblicato in: | Revista Colombiana de Química |
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| Autori principali: | , , , |
| Natura: | Artigo |
| Lingua: | Inglês |
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Universidad Nacional de Colombia
2012
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| Soggetti: | |
| Accesso online: | https://www.redalyc.org/articulo.oa?id=309031894006 |
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