Listar por autoría "6d060418-535f-47bf-99c3-a2e128e8d91e"
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Proton transport catalysis in intramolecular rearrangements: A density functional theory study
Campodonico, P.R.; Andres, Juan; Aizman, A.; Contreras, Renato Elsevier (2008)Experimental observations show that for the gas phase isomerization of protonated molecules, a third body can transport a proton from a high-energy site to a lower energy-site of the substrate, thereby catalyzing the ... -
Two state reactivity mechanism for the rearrangement of hydrogen peroxynitrite to nitric acid
Contreras, Renato; Galván, M.; Oliva, Mónica; Safont Villarreal, Vicent Sixte; Andres, Juan; Guerra, D.; Aizman, A. Elsevier (2008)For the isomerization of HOONO to nitric acid, a spin triplet reactive intermediate <sup>3</sup>HOONO<sup>*</sup> was identified on a two state reactivity (TSR) potential energy surface. This bi-radical is postulated as ...