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

Brian J. Levandowski,Nile S. Abularrage,Brian J. Graham,Ronald T. Raines

Tetrahedron Letters（2023）

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摘要

Spirocyclization and hyperconjugation activate 4H-pyrazoles as Diels–Alder dienes. The harmonization of spirocyclization and hyperconjugation was used to design a 4H-pyrazole that is predicted to be 730,000 times more reactive than an unactivated 4H-pyrazole.

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关键词

Click chemistry, Cycloaddition, Density functional theory (DFT)

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