Abstract by Doo-Hyun Kwon
Chemistry and Biochemistry
Computational Catalyst Design of Selective Ethylene Oligomerization
Linear alpha-olefins are needed on a massive scale for the industrial synthesis of polymers, detergents, and lubricants. A major ongoing industrial challenge is developing homogeneous catalysts with the ability to control ethylene oligomerization to exact mixtures of 1-hexene and 1-octene products. This talk will present our development of a density functional theory transition-state model that provides quantitative prediction of new chromium based catalysts for controllable ethylene trimerization and tetramerization. Computational predictions identified a new class of phosphine-imine chromium catalysts that were then realized by experiment.