Login / Signup

Oxidative [4 + 2] annulation of 1-naphthols with alkynes accelerated by an electron-deficient rhodium(III) catalysts.

Antônio Junio Araujo DiasHiroto TakahashiJuntaro NogamiYuki NagashimaKen Tanaka
Published in: Organic & biomolecular chemistry (2022)
The 1,3-diethoxycarbonyl-2,4,5-trimethylcyclopentadienyl (Cp E ) rhodium(III) complex displayed high efficacy in the catalytic oxidative annulation of 1-naphthols with internal alkynes under mild conditions. DFT calculations revealed that lower activation energies for the concerted metalation-deprotonation and the reductive elimination steps are the key to improved reactivity.
Keyphrases
  • density functional theory
  • molecular dynamics
  • highly efficient
  • single cell
  • molecular dynamics simulations
  • crystal structure
  • molecular docking