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Computational study of an oxetane 4 H -pyrazole as a Diels-Alder diene.

Brian J LevandowskiNile S AbularrageBrian J GrahamRonald T Raines
Published in: Tetrahedron letters (2023)
We combine the effects of spirocyclization and hyperconjugation to increase the Diels-Alder reactivity of the 4 H -pyrazole scaffold. A density functional theory (DFT) investigation predicts that 4 H -pyrazoles containing an oxetane functionality at the saturated center are extremely reactive despite having a relatively high-lying lowest unoccupied molecular orbital (LUMO) energy.
Keyphrases
  • density functional theory
  • molecular docking
  • molecular dynamics
  • tissue engineering