64 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)8672-8676
Number of pages5
JournalAngewandte Chemie - International Edition
Volume53
Issue number33
DOIs
Publication statusPublished - 11 Aug 2014

Structured keywords

  • BCS and TECS CDTs

Keywords

  • cobalt
  • density functional calculations
  • homogeneous catalysis
  • hydroformylation
  • reaction kinetics

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