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Stability of alkyl carbocations.

Thomas HansenPascal VermeerenFriedrich Matthias BickelhauptTrevor A Hamlin
Published in: Chemical communications (Cambridge, England) (2022)
The traditional and widespread rationale behind the stability trend of alkyl-substituted carbocations is incomplete. Through state-of-the-art quantum chemical analyses, we quantitatively established a generally overlooked driving force behind the stability of carbocations, namely, that the parent substrates are substantially destabilized by the introduction of substituents, often playing a dominant role in solution. This stems from the repulsion between the substituents and the C-X bond.
Keyphrases
  • ionic liquid
  • clinical trial
  • molecular dynamics
  • molecular docking
  • single molecule
  • quantum dots