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- W2025242651 endingPage "2807" @default.
- W2025242651 startingPage "2801" @default.
- W2025242651 abstract "The polarities (nucleophilicity and electrophilicity) of free radicals in abstraction reactions were studied by the comparison of the stabilization energies due to delocalization of electrons (SEDE) between a radical and a substrate. The stabilization energies were calculated by the CNDO/2 method for several substrate–radical systems. For the reactions of the methyl radical with chlorinated methanes, the nucleophilicity of the radical was well interpreted by the SEDE from the radical to the substrate. Similarly, the nucleophilicity of the hydrogen atom in chlorine abstraction from chlorinated methanes was indicated by the SEDE from the hydrogen atom to the substrate. In an electrophilic reaction such as hydrogen abstraction by the methyl radical from aliphatic hydrocarbons, the activation energy was found to decrease linearly with an increase in the SEDE from the substrate to the radical. This result is consistent with the electrophilic tendency of the reaction. The SEDE calculated for the reactions of a radical with a series of substrate thus indicates the polarity of the free radical in the abstraction reactions." @default.
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- W2025242651 date "1979-10-01" @default.
- W2025242651 modified "2023-09-26" @default.
- W2025242651 title "A Molecular Orbital Study on the Nucleophilicity and the Electrophilicity of Free Radicals in Abstraction Reactions" @default.
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