Abstract by John Stanley
Chemistry and Biochemistry
Chromium Catalyst Design for Ethylene Oligomerization
Production of 1-hexene and 1-octene through selective ethylene oligomerization has been a continuous challenge for many major manufactures. While there have been recent developments in increasing 1-hexene selectivity, achieving high 1-octene selectivity remains difficult. We used density functional theory to identify the lowest energy pathways leading to the formation of 1-hexene and 1-octene for a family of phosphine imine chromium catalysts and built a correlation model to predict their experimental selectivity. Using this model, a new class of monocylic imine phosphine catalysts were computationally designed and experimentally verified.