Computational Transition-State Design Provides Experimentally Verified Cr(P,N) Catalysts for Control of Ethylene Trimerization and Tetramerization

Computational design
of molecular homogeneous organometallic catalysts
followed by experimental realization remains a significant challenge.
Here, we report the development and use of a density functional theory
transition-state model that provided quantitative prediction of molecular
Cr catalysts for controllable selective ethylene trimerization and
tetramerization. This computational model identified a general class
of phosphine monocyclic imine (P,N)-ligand Cr catalysts where changes
in the ligand structure control 1-hexene versus 1-octene selectivity.
Experimental ligand and catalyst synthesis as well as reaction testing
quantitatively confirmed predictions.