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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.
- Source :
-
Chemistry - An Asian Journal . Dec2022, Vol. 17 Issue 23, p1-12. 12p. - Publication Year :
- 2022
-
Abstract
- This paper reports a computational study on the specific 1,4‐cis polymerization of butadiene catalyzed by the cationic gadolinium metallocene [(C5Me5)2Gd][B(C6F5)4] combined with excess amount of Al(iBu)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(iBu)3. The proposed butadiene polymerization mechanism can account for the specific 1,4‐cis selectivity of this catalyst system. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 18614728
- Volume :
- 17
- Issue :
- 23
- Database :
- Academic Search Index
- Journal :
- Chemistry - An Asian Journal
- Publication Type :
- Academic Journal
- Accession number :
- 160570612
- Full Text :
- https://doi.org/10.1002/asia.202200899