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Theoretical Substituent Electrophilicities
(SOC BRASILEIRA QUIMICA, 2011)
A Hammett-like equation, relating theoretical global and substituent electrophilicities, is derived for substituted ethylenes and benzoic acids, allowing the calculation of electrophilic substituent constants a.. Correlations ...
Relationship between nucleophilicity/electrophilcity indices and reaction mechanisms for the nucleophilic substitution reactions of carbonyl compounds
(John Wiley and Sons Ltd, 2004)
Theoretical electrophilicity and nucleophilicity scales, defined in terms of electronic reactivity indices, were tested for the reaction of a series of carbonates with neutral and charged reagents of varying nucleophilicity. ...
Comparison between experimental and theoretical scales of electrophilicity based on reactivity indexes
(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 ...
Quantitative characterization of the global electrophilicity pattern of some reagents involved in 1,3-dipolar cycloaddition reactions
(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 ...
π-strain-induced electrophilicity in small cycloalkynes: A DFT analysis of the polar cycloaddition of cyclopentyne towards enol ethers
(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 ...
Assessment and characterization of tomato lipophilic electrophiles and their potential contribution to nutraceutical properties via SKN-1/Nrf2 signaling activation
(Elsevier, 2022-01)
Phytochemical electrophiles are drawing significant attention due to their properties to modulate signaling pathways related to cellular homeostasis. The aim of this study was to develop new tools to examine the electrophilic ...
Quantitative characterization of the global electrophilicity power of common diene/dienophile pairs in Diels-Alder reactions
(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 ...
Quantitative characterization of the local electrophilicity of organic molecules. Understanding the regioselectivity on Diels-Alder reactions
(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 ...
Solvent effects on electrophilicity
(American Chemical Society, 2001)
Continuum solvent effect on the electrophilicity index recently proposed by Parr and co-workers (Parr, R. G.; von Szentpaly, L.; Liu, S. J. Am. Chem. Soc. 1999, 121, 1922) is discussed in detail. Solvent effect is introduced ...
Synthesis of Diiodo-Functionalized Benzo[b] furans via Electrophilic Iodocyclization
(Soc Brasileira Quimica, 2017)
An electrophilic iodocyclization reaction involving alkynylated 2-iodoanisoles and molecular iodine in the presence of sodium bicarbonate was developed and diiodo-functionalized benzo[b] furans were obtained in yields from ...