Computational Kinetics of Cobalt‐Catalyzed Alkene Hydroformylation
- 3 April 2014
- journal article
- research article
- Published by Wiley in Angewandte Chemie International Edition
- Vol. 53 (33) , 8672-8676
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.Keywords
Funding Information
- EPSRC (EP/G036764/1)
This publication has 35 references indexed in Scilit:
- Water-Soluble-Phosphines-Assisted Cobalt Separation in Cobalt-Catalyzed HydroformylationOrganometallics, 2013
- Ligand Effects on Reactivity of Cobalt Acyl ComplexesACS Catalysis, 2012
- Evaluation of ligand effects in the modified cobalt hydroformylation of 1-octene. Crystal structures of [Co(L)(CO)3]2 (L = PA–C5, PCy3 and PCyp3)Dalton Transactions, 2011
- An NMR study of cobalt-catalyzed hydroformylation using para-hydrogen induced polarisationDalton Transactions, 2009
- Anatomy of Phobanes. Diastereoselective Synthesis of the Three Isomers of n-Butylphobane and a Comparison of their Donor PropertiesJournal of the American Chemical Society, 2009
- Bicyclic phosphines as ligands for cobalt catalysed hydroformylation. Crystal structures of [Co(Phoban[3.3.1]-Q)(CO)3]2 (Q = C2H5, C5H11, C3H6NMe2, C6H11)Dalton Transactions, 2007
- Recent advances in high-pressure infrared and NMR techniques for the determination of catalytically active species in rhodium- and cobalt-catalysed hydroformylation reactionsCoordination Chemistry Reviews, 2004
- Hydroformylation studies using high pressure NMR spectroscopyCoordination Chemistry Reviews, 2004
- Homogeneous Catalysis2004
- Otto Roelen als Wegbereiter der industriellen homogenen KatalyseAngewandte Chemie, 1994