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Synthesis of 2,3-Fused Quinazolinones via the Radical Cascade Pathway and Reaction Mechanistic Studies by DFT Calculations.

Ya-Min GuoHao WangJin-Rong YangQiang ChenCheng CaoJian-Zhong Chen
Published in: The Journal of organic chemistry (2023)
An efficient radical cascade cyclization of unactivated alkenes toward the synthesis of a series of ring-fused quinazolinones has been developed in moderate to excellent yields using commercially available ethers, alkanes, and alcohols, respectively, under a base-free condition in a short time without a transition metal as catalyst. Notably, the transformations can be carried out with the advantages of a broad substrate scope and high atomic economy. Density functional theory calculations and wavefunction analyses were performed to elucidate the radical reaction mechanism.
Keyphrases
  • density functional theory
  • molecular dynamics
  • transition metal
  • ionic liquid
  • high intensity
  • highly efficient
  • gold nanoparticles
  • molecular docking
  • crystal structure