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Computational Kinetics of Cobalt‐Catalyzed Alkene Hydroformylation
Author(s) -
Rush Laura E.,
Pringle Paul G.,
Harvey Jeremy N.
Publication year - 2014
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201402115
Subject(s) - hydroformylation , alkene , cobalt , catalysis , phosphine , kinetics , chemistry , selectivity , density functional theory , computational chemistry , organic chemistry , rhodium , physics , quantum mechanics
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.