Computational kinetics of cobalt-catalyzed alkene hydroformylation

Abstract

Density functional theory, coupled-cluster theory, and transition state theory are used to build a computational model of the kinetics of phosphine-free cobalt-catalyzed hydroformylation and hydrogenation of alkenes. The model provides very good agreement with experiment, and enables the factors that determine the selectivity and rate of catalysis to be determined. The turnover rate is mainly determined by the alkene coordination step. Cobalt bottlenecks: Density functional theory, coupled-cluster theory, and transition state theory are used to build a computational model of the kinetics of phosphine-free cobalt-catalyzed hydroformylation and hydrogenation of alkenes. The model provides very good agreement with experiment (see picture), and enables the factors that determine the selectivity and rate of catalysis to be established. The turnover rate is mainly determined by the alkene coordination step. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.