Origin of the Captodative Effect: The Lone‐Pair Shielded Radical

Origin of the Captodative Effect: The Lone‐Pair Shielded Radical

Abstract We have quantum chemically analyzed the origin of the captodative effect in the dimerization of para‐substituted phenyl dicyanomethyl radicals RPh(CN)2C⋅ in the gas phase and in solution. Captodative radicals are characterized by the presence of both, electron‐donating and electron‐withdraw...

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Bibliographic Details
Main Authors: Eva Blokker, Martijn tenBrink, Dr. J. Martijn van derSchuur, Dr. Trevor A. Hamlin, Prof. Dr. F. Matthias Bickelhaupt
Format: Article
Language:English
Published: Wiley-VCH 2023-07-01
Series:ChemistryEurope
Subjects:
bond theory
captodative effect
density functional calculations
radicals
solvent effects
Online Access:https://doi.org/10.1002/ceur.202300006

Internet

https://doi.org/10.1002/ceur.202300006

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