Computational Modelling of Catalytic Reactions in Organometallic Chemistry

Computational chemistry has recently become a widely used tool in nearly all subdisciplines of chemistry. The aim of our research will be to apply the multidisciplinary computational techniques to gain mechanistic insight into catalytic reactions in organometallic chemistry. The hydroformylation reaction with cobalt catalysts has been the subject of numerous experimental as well as computational studies. However, the detailed and deeper kinetic insight into the mechanism of hydroformylation is still needed to explore. Based on the previously studied hydroformylation of propene (Computational Modelling of Selectivity in Cobalt-Catalyzed Propene Hydroformylation, Ewa N. Szlapa and Jeremy N. Harvey, Chem. Eur. J. 2018, 24, 17096 – 17104), the purpose of this new work is to obtain an improved agreement with experiment by fitting the kinetic model. Density functional theory (DFT), coupled-cluster theory together with transition state theory will be employed in order to understand the kinetics and mechanism of the hydroformylation reaction.