Theoretical investigation on hydroformylation reactions : I. Structures and reactivities of cobalt carbonyls and hydrocarbonyls

Abstract

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 Co 2(CO) 8, Co 2(CO) 7, Co(CO) 4, Co(CO) 3 have been calculated and used to interpret the changes in the IR spectrum of Co 2(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 C s 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.