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

Claim 16:
17. The method for designing a Group 4 metallocene olefin polymerization catalyst according to claim 16, further comprising steps of:
(g) repeating steps (a)-(d) 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, including 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 the number of stabilizing, non-covalent (dispersion-type) interactions in TSC1 (NCIC1) and TSC2 (NCIC2), and difference between the numbers of these NCI interactions (ΔNCIC), for migratory insertion of the ethylene molecule versus the α-olefin molecule in the second metallocene catalyst framework; and
(h) 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 ΔNCIC>ΔNCIA, 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 ΔNCIC<ΔNCIA 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 ΔNCIC>ΔNCIB, 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 ΔNCIC<ΔNCIB, or a combination thereof.