Chevron Phillips Chemical Company LP

Steven M Maley

Qing R Yang

Steven M Bischof

Orson L Sydora

Richard M Buck

Graham R Lief

Daniel Halsell Ess

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 ΔΔGvalues against experimental ΔΔGvalues 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 ΔΔGwith B3LYP+D3BJ, which are used to design new catalyst scaffolds.

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Orem, UT, United States of America

Steven M Maley