Abstract by Robert Steagall
Chemistry and Biochemistry
Cr catalyst design for ethylene Oligomerization
Linear alpha olefins (LAOs) are important precursors in the petrochemical industry used in the manufacture of polymers, detergents, plasticizers and lubricants. The development of homogeneous catalysts that result in the selective oligomerization of ethylene to form 1-octene remains an ongoing challenge. My talk will describe our density functional theory transition state calculations of phosphine imine (P,N) Cr catalysts that resulted in accurate quantitative prediction of selective trimerization and tetramerization of ethylene. This model led to the identification of a novel family of catalysts that were experimentally realized.