Promotion of B(C 6 F 5 ) 3 as Ligand for Titanium (or Vanadium) Catalysts in the Copolymerization of Ethylene and 1-Hexene: A Computational Study

• Published in: Polymers Vol. 15; no. 11; p. 2435
• Main Authors: Yu, Shuyuan, Zhang, Chenggen, Wang, Fei, Liang, Xinru, Yang, Mengyao, An, Mengyu
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 24.05.2023; MDPI
• Subjects: 1-hexene; Catalysts; Copolymerization; Density functional theory; DFT calculations; Ethylene; Insertion; Ligands; Molecular weight; Phenols; Polyethylene; Polymerization; Production methods; Solvents; Titanium; titanium (or vanadium) catalyst; Vanadium; copolymerization; 1-hexene; ethylene; titanium (or vanadium) catalyst; DFT calculations
• ISSN: 2073-4360; 2073-4360
• DOI: 10.3390/polym15112435

Density functional theory (DFT) is employed to investigate the promotion of B(C F ) as a ligand for titanium (or vanadium) catalysts in ethylene/1-hexene copolymerization reactions. The results reveal that (I) Ethylene insertion into (with B(C F ) as a ligand ) is preferred over both thermodynamically and kinetically. (II) In and catalysts, the 2,1 insertion reaction ( and ) is the primary pathway for 1-hexene insertion. Furthermore, the 1-hexene insertion reaction for is favored over and is easier to perform. Consequently, the entire ethylene and 1-hexene insertion reaction proceeds smoothly using the catalyst to yield the final product. (III) Analogous to the catalyst case, (with B(C F ) as a ligand) is preferred over for the entire ethylene/1-hexene copolymerization reaction. Moreover, exhibits higher reaction activity than , thus agreeing with experimental results. Additionally, the electron localization function and global reactivity index analysis indicate that titanium (or vanadium) catalysts with B(C F ) as a ligand exhibit higher reactivity. Investigating the promotion of B(C F ) as a ligand for titanium (or vanadium) catalysts in ethylene/1-hexene copolymerization reactions will aid in designing novel catalysts and lead to more cost-effective polymerization production methods.