- 专利标题: MODULATING CO-MONOMER SELECTIVITY USING NON-COVALENT DISPERSION INTERACTIONS IN GROUP 4 OLEFIN POLYMERIZATION CATALYSTS
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申请号: US17403527申请日: 2021-08-16
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公开(公告)号: US20230098789A1公开(公告)日: 2023-03-30
- 发明人: Steven M. Bischof , Qing Yang , Orson L. Sydora , Graham R. Lief , Richard M. Buck , Daniel H. Ess , Steven M. Maley
- 申请人: CHEVRON PHILLIPS CHEMICAL COMPANY LP
- 申请人地址: US TX The Woodlands
- 专利权人: CHEVRON PHILLIPS CHEMICAL COMPANY LP
- 当前专利权人: CHEVRON PHILLIPS CHEMICAL COMPANY LP
- 当前专利权人地址: US TX The Woodlands
- 主分类号: C08F4/76
- IPC分类号: C08F4/76 ; C08F10/00
摘要:
This disclosure provides new methods for the design and development of ethylene polymerization catalysts, including Group 4 metallocene catalysts such as zirconocenes, which are based on an improved ability to adjust co-monomer incorporation into the polymer. Computational analyses with and without dispersion corrections revealed that designing catalyst scaffolds which induce stabilizing non-covalent dispersion type interactions with incoming α-olefin co-monomers can be used to modulate co-monomer selectivity into the polyethylene chain. Demonstrated herein is a lack of correlation of computed ΔΔG‡ values against experimental ΔΔG‡ values when the dispersion correction (D3BJ) was disabled, and B3LYP was used in the absence of Grimme's D3 dispersion and Becke-Johnson (BJ) dampening, but a correlation of computed against experimental ΔΔG‡ with B3LYP+D3BJ, which are used to design new catalyst scaffolds.
公开/授权文献
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