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

ABSTRACT: We combine the effects of spirocyclization and hyperconjugation to increase the Diels-Alder reactivity of the 4H-pyrazole scaffold. A density functional theory (DFT) investigation predicts that 4H-pyrazoles containing an oxetane functionality at the saturated center are extremely reactive despite having a relatively high-lying lowest unoccupied molecular orbital (LUMO) energy.

SUBMITTER: Levandowski BJ 

PROVIDER: S-EPMC10584014 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature