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

Abstract

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 TiB (with B(C6F5)3 as a ligand ) is preferred over TiH, both thermodynamically and kinetically. (II) In TiH and TiB catalysts, the 2,1 insertion reaction (TiH21 and TiB21) is the primary pathway for 1-hexene insertion. Furthermore, the 1-hexene insertion reaction for TiB21 is favored over TiH21 and is easier to perform. Consequently, the entire ethylene and 1-hexene insertion reaction proceeds smoothly using the TiB catalyst to yield the final product. (III) Analogous to the Ti catalyst case, VB (with B(C6F5)3 as a ligand) is preferred over VH for the entire ethylene/1-hexene copolymerization reaction. Moreover, VB exhibits higher reaction activity than TiB, 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.