Oriented External Electric-Field Effects on the Activation of Aryl CO Bond in Anisole using Rh(PEP) (E=Al, B, Ga) Catalysts.
Chemistry
; 29(49): e202300977, 2023 Sep 01.
Article
em En
| MEDLINE
| ID: mdl-37329272
ABSTRACT
The present work reports a DFT-based mechanistic investigation of aryl C-O bond activation in anisole catalysed by a Rh-Al pincer-type complex at room temperature. The study is extended to analogues Rh-E complexes based on Groupâ
13 elements (E=B/Ga). Our results show a preference for the heterolytic cleavage pathway over oxidative addition in the C-O bond activation. The calculated barriers range from 16 to 36â
kcal/mol, following the order E=Al
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Chemistry
Assunto da revista:
QUIMICA
Ano de publicação:
2023
Tipo de documento:
Article
País de afiliação:
Israel