Browsing by Author "Safont, Vincent S."

Now showing items 1-4 of 4

    • A theoretical study on the relationship between nucleophilicity and ionization potentials in solution phase 
      Contreras Ramos, Renato; Andres, J.; Safont, Vincent S.; Campodónico, Paola R.; Santos, J. G. (American Chemical Society, 2003)
      In this paper we describe a method to obtain estimates of the relative nucleophilicity for a series of neutral and charged electron donors from their solution phase ionization potential (Is). The relationship between ...
    • Hydrogen bonding and dissociation effects on the gas phase proton transfer reactions of ozone 
      Contreras Ramos, Renato; Safont, Vincent S.; Andrés, J.; Pérez, Patricia; Aizman, Arie; Tapia, O. (Springer New York LLC, 1998)
      © Springer-Verlag 1998. Recently, the proton affinity (PA) of ozone was experimentally determined by Cacace and Speranza [Science (1994) 265: 208] using a bracketing technique that involved the proton transfer (PT) reactions: ...
    • Nucleophilicity index from perturbed electrostatic potentials 
      Cedillo, A.; Contreras Ramos, Renato; Galván, M.; Aizman, Arie; Andrés, Juan; Safont, Vincent S. (2007)
      We introduce and test a nucleophilicity index as a new descriptor of chemical reactivity. The index is derived from a perturbation model for the interaction between the nucleophile and a positive test charge. The computational ...
    • Two state reactivity mechanism for the rearrangement of hydrogen peroxynitrite to nitric acid 
      Contreras Ramos, Renato; Galván, Marcelo; Oliva, Mónica; Safont, Vincent S.; Andrés, Juan; Guerra, Doris; Aizman, Arie (Elsevier, 2008-05-20)
      For the isomerization of HOONO to nitric acid, a spin triplet reactive intermediate (HOONO)-H-3* was identified on a two state reactivity (TSR) potential energy surface. This bi-radical is postulated as one of the possible ...