Non-π-Allyl Mechanism for the 1,4-cis-Butadiene Polymerization: Theoretical Study of Polymerization via Insertion of Butadiene into Al-C Bond with Cationic Gadolinium Metallocene.
Chem Asian J
; 17(23): e202200899, 2022 Dec 01.
Article
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| MEDLINE
| ID: mdl-36205533
ABSTRACT
This paper reports a computational study on the specific 1,4-cis polymerization of butadiene catalyzed by the cationic gadolinium metallocene [(C5 Me5 )2 Gd][B(C6 F5 )4 ] combined with excess amount of Al(i Bu)3 . Because this reaction system has no initial Gd-alkyl bond, a mechanism with conventional coordinative chain transfer polymerization (CCTP) is not feasible. Density functional theory (DFT) analyses indicate a novel mechanism in which the cationic Gd plays a crucial role by assisting butadiene insertion into one of the Al-C bond of Al(i Bu)3 . The proposed butadiene polymerization mechanism can account for the specific 1,4-cis selectivity of this catalyst system.
Palabras clave
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Butadienos
/
Gadolinio
Idioma:
En
Revista:
Chem Asian J
Año:
2022
Tipo del documento:
Article
País de afiliación:
Japón