Patent ID: 9721070
Date: 2017-08-01
CPC Classifications: B01J,C07C,G16B,G16C

Claim:
1. A method comprising: obtaining a control catalyst set having a plurality of members each having a control characteristic, wherein the control characteristic comprises catalytic activity, catalyst productivity, catalyst selectivity, or combinations thereof, wherein the members of the control catalyst set comprise a transition metal and an organic ligand, wherein the organic ligand comprises a diphosphino aminyl moiety or an N selecting an intermediate formed during a catalytic cycle of each member of the control catalyst set; geometrically and energetically optimizing a structure of the intermediate, wherein the geometrically and energetically optimized intermediate comprises a 5-membered metallacycle, a 7-membered metallacycle, or a 9-membered metallacycle; determining one or more characteristics of the geometrically and energetically optimized structure of the intermediate, wherein the one or more characteristics comprise a phosphorus-nitrogen-phosphorus (PNP) bite angle or a phosphorus-nitrogen (PN) bite angle; determining a mathematical relationship between the control characteristic and the one or more characteristics of the geometrically and energetically optimized structure of the intermediate; utilizing the mathematical relationship to identify one or more members of a sample catalyst set having the control characteristic within a desired range, wherein the one or more members of the sample catalyst set forms an intermediate comprising a 5-membered metallacycle, a 7-membered metallacycle, or a 9-membered metallacycle during a catalytic cycle; contacting the identified sample catalyst with ethylene under conditions suitable for the formation of a mixture of 1-hexene and 1-octene; and recovering the mixture of 1-hexene and 1-octene.