Patent ID: 11859041
Assignee: CHEVRON PHILLIPS CHEMICAL COMPANY LP
Field: Macromolecular chemistry, polymers (Chemistry)
Classification: CPC C  G | IPC C  G

Claim 1:
2. The method for designing a Group 4 metallocene olefin polymerization catalyst according to claim 1, further comprising steps of:
(f) repeating steps (a)-(c) using a third metallocene catalyst framework comprising the Group 4 metal bonded to the hydrocarbyl ligand and to the one or two independently selected η5-cycloalkadienyl ligands, wherein at least one of the η5-cycloalkadienyl ligands comprises a second test substituent, and generating a corresponding third ground state model structure (GSC), fifth transition state model structure (TSC1), and sixth transition state model structure (TSC2), and determining, by at least one processor of a device, relative energies of each of a GSC, TSC1, a dispersion energy (Disp EC1) associated with TSC1, TSC2, and a dispersion energy (Disp EC2) associated with TSC2, and determining values for ΔG‡C1 (TSC1−GSC), ΔG‡C2 (TSC2−GSC), ΔΔG‡C (TSC2−TSC1) and an absolute difference in dispersion energies |ΔDisp EC| calculated as |Δ(Disp EC2−Disp EC1)| for migratory insertion of the ethylene molecule versus the α-olefin co-monomer molecule in the third metallocene catalyst framework; and
(g) identifying the second test substituent of the third metallocene catalyst framework as (1) enhancing α-olefin co-monomer incorporation into a polyethylene co-polymer relative to the first metallocene catalyst framework when ΔΔG‡C<ΔΔG‡A, when |ΔDisp EC|>|ΔDisp EA|, or a combination thereof, (2) enhancing ethylene incorporation into a polyethylene co-polymer relative to the first metallocene catalyst framework when ΔΔG‡C>ΔΔG‡A, when |ΔDisp EC|<|ΔDisp EA|, or a combination thereof, (3) enhancing α-olefin co-monomer incorporation into a polyethylene co-polymer relative to the second metallocene catalyst framework when ΔΔG‡C<ΔΔG‡B, when |ΔDisp EC|>|ΔDisp EB|, or a combination thereof, or (4) enhancing ethylene incorporation into a polyethylene co-polymer relative to the second metallocene catalyst framework when ΔΔG‡C>ΔΔG‡B, when |ΔDisp EC|<|ΔDisp EB|, or a combination thereof.