Theoretical Insight into the Multiple Roles of LiHMDS in Pd-Catalyzed Borylation of Fluorobenzene.
J Org Chem
; 87(23): 16039-16046, 2022 12 02.
Article
en En
| MEDLINE
| ID: mdl-36379013
ABSTRACT
Pd-catalyzed borylation of fluorobenzene was theoretically studied. DFT calculations revealed that the reaction occurs through an unprecedented 3 + 6-membered ring transition state, in which one LiHMDS (HMDS = hexamethyldisilazane) acts as a ligand and another LiHMDS is essential to provide Li···N and Li···F interactions, overcoming the large destabilization of the strong phenyl-F bond distortion. The characteristic feature of LiHMDS was elucidated by comparing it with HMDS and NaHMDS analogues.
Texto completo:
1
Colección:
01-internacional
Banco de datos:
MEDLINE
Asunto principal:
Paladio
/
Fluorobencenos
Tipo de estudio:
Prognostic_studies
Idioma:
En
Revista:
J Org Chem
Año:
2022
Tipo del documento:
Article