%0 Journal Article
%T Computational Transition-State Design Provides Experimentally Verified Cr(P,N) Catalysts for Control of Ethylene Trimerization and Tetramerization
%J -
%D 2018
%R https://doi.org/10.1021/acscatal.7b04026
%X 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
%U https://pubs.acs.org/doi/10.1021/acscatal.7b04026