Theoretical investigation on hydroformylation reactions

Add time:07/22/2019    Source:sciencedirect.com

Extended Hückel Theory calculations have been carried out in a study of the most important cobalt carbonyls and hydrocarbonyls involved in the hydroformylation reaction. The geometries of the stable isomers of Co2(CO)8, Co2(CO)7, Co(CO)4, Co(CO)3 have been calculated and used to interpret the changes in the IR spectrum of Co2(CO)8 observed on varying the temperature. The reaction paths for the interconversions of the stable isomers have also been investigated. The optimized geometry of HCo(CO)4 agrees well with the experimental structure. The Cs symmetry found for the most stable isomer of HCo(CO)3 is of much interest, serves to explain the formation of the complex with olefins.

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