Methyl Substitution Destabilizes Alkyl Radicals

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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Veröffentlicht in:Angewandte Chemie 2022-09, Vol.134 (36), p.n/a
Hauptverfasser: Blokker, Eva, Zeist, Willem‐Jan, Sun, Xiaobo, Poater, Jordi, Schuur, J. Martijn, Hamlin, Trevor A., Bickelhaupt, F. Matthias
Format: Artikel
Sprache:eng
Schlagworte:
Bond Dissociation Energy
Bonding strength
Bonding Theory
Chemistry
Density Functional Calculations
Density functional theory
Hydrogen bonds
Organic chemistry
Radicals
Substituent Effects
Substitutes
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Zusammenfassung: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:0044-8249
1521-3757
DOI:10.1002/ange.202207477