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

Density functional theory (DFT) is employed to investigate the promotion of B(C(6)F(5))(3) as a ligand for titanium (or vanadium) catalysts in ethylene/1-hexene copolymerization reactions. The results reveal that (I) Ethylene insertion into Ti(B) (with B(C(6)F(5))(3) as a ligand ) is preferred over Ti(H)(,) both thermodynamically and kinetically. (II) In Ti(H) and Ti(B) catalysts, the 2,1 insertion reaction (Ti(H21) and Ti(B21)) is the primary pathway for 1-hexene insertion. Furthermore, the 1-hexene insertion reaction for Ti(B21) is favored over Ti(H21) and is easier to perform. Consequently, the entire ethylene and 1-hexene insertion reaction proceeds smoothly using the Ti(B) catalyst to yield the final product. (III) Analogous to the Ti catalyst case, V(B) (with B(C(6)F(5))(3) as a ligand) is preferred over V(H) for the entire ethylene/1-hexene copolymerization reaction. Moreover, V(B) exhibits higher reaction activity than Ti(B), thus agreeing with experimental results. Additionally, the electron localization function and global reactivity index analysis indicate that titanium (or vanadium) catalysts with B(C(6)F(5))(3) as a ligand exhibit higher reactivity. Investigating the promotion of B(C(6)F(5))(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.