Browsing by Author "Pérez, Patricia"
Now showing items 1-15 of 15
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Pérez, Patricia; Toro Labbé, Alejandro; Contreras Ramos, Renato (American Chemical Society, 2000)A semilocal (regional) model to describe the effects of chemical substitution on gas-phase acid-base reactivity is developed and tested. A simple relationship connecting regional changes in electron density and global ...
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Pérez, Patricia; Aizman, Arie; Contreras Ramos, Renato (2002)A comparative study between a relative experimental scale of electrophilicity and a theoretical absolute scale based on electronic reactivity indexes is presented. The theoretical scale correctly predicts the experimental ...
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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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Pérez, Patricia; Contreras Ramos, Renato; Aizman, Arie (American Chemical Society, 1996)A combined methodology of semiempirical density functional (DFT) and Hartree-Fock (HF) theories is used to analyze the solution-phase proton-transfer (PT) process in the H2O⋯HX (X = F, Cl, and OH) model systems. Gas-phase ...
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HSAB analysis of charge transfer in the gas-phase acid-base equilibria of alkyl-substituted alcohols Pérez, Patricia; Toro Labbé, Alejandro; Contreras Ramos, Renato (American Chemical Society, 1999)A simple model to analyze charge redistribution associated with proton transfer (PT) reaction is derived from a classical ion transport model. The model is applied to the gas-phase acid-base equilibria of alkyl alcohols. ...
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Jaramillo, Paula; Fuentealba Rosas, Patricio; Pérez, Patricia (2006)A recently introduced empirical nucleophilicity index for a series of n- and π-nucleophiles was evaluated. The index is based on the frontier molecular orbital information of the nucleophile and its electrophilic partner. ...
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Jaramillo, Paula; Pérez, Patricia; Fuentealba Rosas, Patricio (American Chemical Society, 2009)Boron compounds are widely used in synthetic chemistry. The synthesis of the compounds is relatively easy, presenting thermodynamic stability and synthetic versatility. Almost all of them show electrophilic reactivity. ...
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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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Jaramillo, Paula; Pérez, Patricia; Fuentealba Rosas, Patricio (2007)The empirical concepts of basicity and nucleophilicity are related but not strictly proportional. Hence, the aim of this study is to help in elucidating the range where both concepts are directly proportional. To do this, ...
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Pérez, Patricia; Contreras Ramos, Renato; Aizman, Arie (Elsevier, 1997)Starting from a density functional theory (DFT) formalism describing the energy change from one ground state representing an isolated solute, to another one representing the same solute in the field of the solvent, it is ...
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Pérez, Patricia; Andrés, Juan; Safont, V. S.; Tapia, O.; Contreras Ramos, Renato (2002)For molecular systems susceptible to undergo a change of their spin state as a result of a chemical reaction with a given reactant, the spin-polarized density functional theory is used to define the concepts of "spin-philicity" ...
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Contreras Ramos, Renato; Andrés, Juan; Pérez, Patricia; Aizman, Arie; Tapia, Orlando (Springer New York, 1998)Activation is a fundamental and well-known concept in chemistry. It may be qualitatively defined as an increase in the chemical reactivity pattern of a molecule at a given site k when the system is locally perturbed at a ...
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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 ...