首页|Predicting the reactivity of unsaturated molecules to methyl radical addition using a radical two-parameter general-purpose reactivity indicator

Predicting the reactivity of unsaturated molecules to methyl radical addition using a radical two-parameter general-purpose reactivity indicator

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  • NSTL
  • Elsevier
The reactivity of six different unsaturated molecules undergoing methyl radical attack have been studied using thermodynamic and kinetic properties. Regioselectivity has been elucidated using the radical Fukui function and the brand new radical General-Purpose Reactivity Indicators (radical GPRI). We propose a straight-forward methodology that utilizes the electronegativity values of the reagents to assess which of the two radical GPRI equations is the appropriate one to predict the main product of methyl radical addition on each molecule. These results suggest that this new two-parameter chemical reactivity indicator is especially effective in elucidating the regioselectivity of unsaturated reactants under methyl radical attack when the radical Fukui function fails.

Conceptual DFTChemical reactivityFukui functionRadical addition reactionsGeneral-purpose reactivity indicatorDESCRIBING CHEMICAL-REACTIONSDENSITY-FUNCTIONAL THEORYVARIATIONAL-PRINCIPLESFUKUI FUNCTIONHARDNESSSOFTNESSINDEXESALKENESELECTRONEGATIVITYPOTENTIALS

Barrera, Yoshio、Anderson, James S. M.

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Univ Nacl Autonoma Mex

2022

10.1016/j.cplett.2021.139333

Chemical Physics Letters

Chemical Physics Letters

EISCI
ISSN：0009-2614
年,卷(期)：2022.791
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