dc.creator | Aparicio, Felipe | |
dc.creator | Contreras Ramos, Renato | |
dc.creator | Galván, Marcelo | |
dc.creator | Cedillo, Andrés | |
dc.date.accessioned | 2018-12-20T14:10:41Z | |
dc.date.available | 2018-12-20T14:10:41Z | |
dc.date.created | 2018-12-20T14:10:41Z | |
dc.date.issued | 2003 | |
dc.identifier | Journal of Physical Chemistry A, Volumen 107, Issue 47, 2018, Pages 10098-10104 | |
dc.identifier | 10895639 | |
dc.identifier | 10.1021/jp034936g | |
dc.identifier | https://repositorio.uchile.cl/handle/2250/154389 | |
dc.description.abstract | A detailed analysis of the global and local reactivity patterns of neutral and charged peroxides, including hydrogen peroxide (HOOH), peroxynitric acid (HOONO2), the peroxymonocarbonic ion (HOOCO2-), and the peroxymonosulfate ion (HOOSO3-) in the presence of a polar solvent (water) is presented. The polar solvent effects are included using an isodensity surface polarized continuum model (IPCM). The (1,2) hydrogen-shift reaction for these peroxides is studied. The transition states involved in the (1,2) hydrogen shift have been located and characterized at the B3LYP/6-311G** level of theory. The global analysis shows that, although the replacement of one hydrogen atom in HOOH by a neutral NO 2 group enhances both the global softness and global electrophilicity, the substitution of one hydrogen atom by charged CO 2- and SO3- groups results in a significant electrophilic deactivation of HOOCO2- and a moderate electrophilic activation of HOOSO3-. This result is observed in both the ground | |
dc.language | en | |
dc.rights | http://creativecommons.org/licenses/by-nc-nd/3.0/cl/ | |
dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Chile | |
dc.source | Journal of Physical Chemistry A | |
dc.subject | Physical and Theoretical Chemistry | |
dc.title | Global and Local Reactivity and Activation Patterns of HOOX (X = H, NO 2, CO2-, SO3-) Peroxides with Solvent Effects | |
dc.type | Artículo de revista | |