title: Ethylene tri- and tetramerization: a steric parameter selectivity switch from X-ray crystallography and computational analysis.
abstract: A steric parameter (θN-sub) is introduced to describe the steric bulk at the nitrogen atom on a range of PNP ligands used in ethylene tri- and tetramerization. This parameter was calculated for the free ligands and different metal complexes thereof and compared to catalytic data. A specific tendency is observed for the value of θN-sub and 1-hexene selectivity, and a slight increase in 1-octene selectivity is found with increased bulkiness of the substituents on the nitrogen atom.
authors: R&D Division, SASOL Technology (Pty) Ltd., 1 Klasie Havenga Road, Sasolburg, South Africa.
authors: Nicoline
authors: N
authors: Cloete
authors: Hendrik G
authors: HG
authors: Visser
authors: Ilana
authors: I
authors: Engelbrecht
authors: Matthew J
authors: MJ
authors: Overett
authors: William F
authors: WF
authors: Gabrielli
authors: Andreas
authors: A
authors: Roodt
mesh_terms: D000588:Amines / Q000737:chemistry*; D018360:Crystallography, X-Ray; D005030:Ethylenes / Q000737:chemistry*; D008024:Ligands; D008958:Models, Molecular; D015394:Molecular Structure; D011789:Quantum Theory
chemical_list: D000588:Amines; D005030:Ethylenes; D008024:Ligands; C036216:ethylene