Beryllium compounds for the carbon-halogen bond activation of phenyl halides: the role of non-innocent ligands.
Dalton Trans
; 52(37): 13068-13078, 2023 Sep 26.
Article
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| MEDLINE
| ID: mdl-37700680
ABSTRACT
Beryllium is a metallomimetic main-group element, i.e., it behaves similarly to transition metals (TMs) in some bond activation processes. To investigate the ability of Be compounds to activate C-X bonds (X = F-I), we have computationally investigated, using DFT methods, the reaction of (CAAC)2Be (CAAC = 1-(2,6-diisopropylphenyl)-3,3,5,5-tetramethylpyrrolidin-2-ylidene) and a series of five-membered heterocyclic beryllium bidentate ligands with phenyl halides. We have analysed all plausible reaction mechanisms and our results show that, after the initial C-X oxidative addition, migration of the phenyl group occurs towards the less electronegative heteroatom. Our theoretical study highlights the important role of bidentate non-innocent ligands in providing the required electrons for the initial Ph-X oxidative addition. In contrast, the monodentate ligand, CAAC, does not favour this oxidative addition.
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1
Banco de datos:
MEDLINE
Idioma:
En
Revista:
Dalton Trans
Asunto de la revista:
QUIMICA
Año:
2023
Tipo del documento:
Article
País de afiliación:
México