Browsing by Author "Guerra, Doris"
Now showing items 1-6 of 6
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Guerra, Doris; Fuentealba Rosas, Patricio; Aizman, Arie; Contreras Ramos, Renato (2007)A theoretical study of the beta-scission reactions for some thioimidoyl radicals (R-1-N=C-center dot-S-R-2) using a recently introduced homofugality index, nu(center dot) is presented. This index, that was defined as a ...
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Fuentealba Rosas, Patricio; David, Jorge; Guerra, Doris (2010)The Density Functional Theory of chemical reactivity has provided and effective way to develop a mathematical framework for many empirical chemical concepts. In this work, the relation of some of the proposed indexes ...
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Guerra, Doris; Contreras Ramos, Renato; Pérez López, Patricia; Fuentealba Rosas, Patricio (ELSEVIER, 2006-02-15)In this Letter, the mathematical expressions corresponding to the kernel, local and global spin softness have been derived, and their relationship with other indices have been explored. Introducing various spin kernels, ...
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Guerra, Doris; Castillo, Raquel; Andrés, Juan; Fuentealba Rosas, Patricio; Aizman, Arie; Contreras Ramos, Renato (ELSEVIER, 2006-06-24)We propose and test a new reactivity index tentatively called homofugality, to quantitatively rank the leaving group ability of radical fragments present in homolytic substitution reactions. The model is validated for a ...
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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 ...
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Guerra, Doris; Andrés, Juan; Chamorro, Eduardo; Pérez López, Patricia (2007)Global and local indices based on the spin-polarized density functional theory (SP-DFT) have been used to rationalize the philicity power and spin polarization pattern of a family of singlet substituted phenylhalocarbenes, ...