BYU

Abstract by Doo-Hyun Kwon

Personal Infomation


Presenter's Name

Doo-Hyun Kwon

Degree Level

Doctorate

Abstract Infomation


Department

Chemistry and Biochemistry

Faculty Advisor

Daniel Ess

Title

Computationlly Directed Molecular Catalyst Design

Abstract

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.