Browsing by Author "51c5de91-0c5d-4114-a6f8-ca5f0ce6c424"
Now showing items 1-10 of 10
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Domingo, Luis R.; Sáez, José A.; Domingo, Luis R. (2007)The electrophilicity index, omega, of a series of substituted ethylenes used in some relevant organic reactions has been evaluated from the ionization potential JP) and the electron affinity (EA) computed by vertical ...
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Jaramillo, Paula; Domingo, Luis R.; Contreras Ramos, Renato; Tiznado Vásquez, William; Fuentealba Rosas, Patricio (AMER CHEMICAL SOC, 2006-07-06)This work deals with exploring some empirical scales of nucleophilicity. We have started evaluating the experimental indices of nucleophilicity proposed by Legon and Millen on the basis of the measure of the force constants ...
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Domingo, Luis R.; Arnó, Manuel; Contreras Ramos, Renato; Pérez, Patricia (2002)The molecular mechanisms for the cycloaddition reactions of four low activated 1,3-butadiene systems (1,3-butadiene, (E)-1,3-pentadiene, (Z)-1,3-pentadiene, and 4-methyl-1,3-pentadiene) with dimethyl acetylenedicarboxylate ...
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Soto Delgado, Jorge; Aizman, Arie; Contreras Ramos, Renato; Domingo, Luis R. (2012)The mechanism of the intramolecular Diels-Alder (IMDA) reaction of benzoquinone 1, in the absence and in the presence of three water molecules, 1w, has been studied by means of density functional theory (DFT) methods, using ...
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Soto Delgado, Jorge; Domingo, Luis R.; Contreras Ramos, Renato (2010)In a previous work (L. R. Domingo, M. J. Aurell, P. Perez and R. Contreras, Tetrahedron 2002, 58, 4417) we proposed that the difference in global electrophilicity index be taken as a measure of the polarity at the transition ...
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Pérez, Patricia; Domingo, Luis R.; Aurell, M. José; Contreras Ramos, Renato (Elsevier, 2003)The global electrophilicity power, ω, of a series of dipoles and dipolarophiles commonly used in 1,3-dipolar cycloadditions may be conveniently classified within a unique relative scale. The effects of chemical substitution ...
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Domingo, Luis R.; Aurell, M. José; Pérez, Patricia; Contreras Ramos, Renato (2002)The global electrophilicity power, ω, of a series of dienes and dienophiles commonly used in Diels-Alder reactions may be conveniently classified within a unique relative scale. Useful information about the polarity of ...
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Domingo, Luis R.; Aurell, M. José; Pérez, Patricia; Contreras Ramos, Renato (2002)Regional electrophilicity at the active sites of the reagents involved in polar Diels-Alder processes may be described on a quantitative basis using an extension of the global electrophilicity index recently introduced by ...
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Soto Delgado, Jorge; Domingo, Luis R.; Contreras Ramos, Renato (2009)The mechanisms of the Diels-Alder (DA) reactions of 2-methoxy-5-methyl-1,4-benzoquinone 1 with 2-methyl-1,3-butadiene 2, in the absence and in the presence of LA catalysts, have been studied using the DFT method at the ...
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Domingo, Luis R.; Pérez, Patricia; Contreras Ramos, Renato (2006)Small cycloalkynes possess a π-strain-induced electrophilicity related to the bending of the Csp3-Csp-Csp bond angle. For cyclopentyne and benzyne, the electrophilicity index defined in the context of density functional ...