Computational study of an oxetane 4H-pyrazole as a Diels-Alder diene.
Tetrahedron Lett
; 1302023 Oct 25.
Article
em En
| MEDLINE
| ID: mdl-37860707
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.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Tetrahedron Lett
Ano de publicação:
2023
Tipo de documento:
Article
País de afiliação:
Estados Unidos