Abstract by Doo-Hyun Kwon

Personal Infomation

Presenter's Name

Doo-Hyun Kwon

Degree Level


Abstract Infomation


Chemistry and Biochemistry

Faculty Advisor

Daniel Ess


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.