Methyl Substitution Destabilizes Alkyl Radicals

We have quantum chemically investigated how methyl substituents affect the stability of alkyl radicals MemH3−mC⋅ and the corresponding MemH3−mC−X bonds (X = H, CH3, OH; m = 0 – 3) using density functional theory at M06‐2X/TZ2P. The state‐of‐the‐art in physical organic chemistry is that alkyl radical...

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Bibliographic Details
Published in:Angewandte Chemie International Edition 2022-09, Vol.61 (36), p.e202207477-n/a
Main Authors: Blokker, Eva, Zeist, Willem‐Jan, Sun, Xiaobo, Poater, Jordi, Schuur, J. Martijn, Hamlin, Trevor A., Bickelhaupt, F. Matthias
Format: Article
Language:English
Subjects:
Bond Dissociation Energy
Bonding strength
Bonding Theory
Density Functional Calculations
Density functional theory
Hydrogen bonds
Organic chemistry
Radicals
Substituent Effects
Substitutes
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Summary:We have quantum chemically investigated how methyl substituents affect the stability of alkyl radicals MemH3−mC⋅ and the corresponding MemH3−mC−X bonds (X = H, CH3, OH; m = 0 – 3) using density functional theory at M06‐2X/TZ2P. The state‐of‐the‐art in physical organic chemistry is that alkyl radicals are stabilized upon an increase in their degree of substitution from methyl
ISSN:1433-7851
1521-3773
DOI:10.1002/anie.202207477