Promotion of B(C₆F₅)₃ as Ligand for Titanium (or Vanadium) Catalysts in the Copolymerization of Ethylene and 1-Hexene: A Computational Study

Density functional theory (DFT) is employed to investigate the promotion of B(C₆F₅)₃ as a ligand for titanium (or vanadium) catalysts in ethylene/1-hexene copolymerization reactions. The results reveal that (I) Ethylene insertion into Ti (with B(C₆F₅)₃ as a ligand ) is preferred over Ti_, both thermodynamically and kinetically. (II) In Ti and Ti catalysts, the 2,1 insertion reaction (Ti and Ti) is the primary pathway for 1-hexene insertion. Furthermore, the 1-hexene insertion reaction for Ti is favored over Ti and is easier to perform. Consequently, the entire ethylene and 1-hexene insertion reaction proceeds smoothly using the Ti catalyst to yield the final product. (III) Analogous to the Ti catalyst case, V (with B(C₆F₅)₃ as a ligand) is preferred over V for the entire ethylene/1-hexene copolymerization reaction. Moreover, V exhibits higher reaction activity than Ti, thus agreeing with experimental results. Additionally, the electron localization function and global reactivity index analysis indicate that titanium (or vanadium) catalysts with B(C₆F₅)₃ as a ligand exhibit higher reactivity. Investigating the promotion of B(C₆F₅)₃ 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.