Abstract by Doo-Hyun Kwon
Chemistry and Biochemistry
Computationlly Directed Molecular Catalyst Design
Linear alpha olefins (LAOs) are key petrochemical precursors for the synthesis of larger polymers, detergents, plasticizers, and lubricants. A major ongoing industrial challenge is to develop homogeneous catalysts that result in selective ethylene oligomerization to form 1-octene. Transition-state theory calculations of phosphine imine (P,N) Cr catalysts achieved accurate quantitative prediction of selective trimerization and tetramerization of ethylene. This computational model identified a family on novel catalysts predicted to obtain relatively high 1-octene selectivity. Subsequent experimental ligand synthesis and catalyst testing verified the quantitative computational predictions.