Abstract
Two of the important elementary reaction steps in the hydroformylation process catalyzed by HCo(CO) 3 have been investigated by theoretical calculations based on the density functional theory. The first step involved the formation of the π complex HCo(CO) 3 (η 2 -C 2 H 4 (I) from HCo(CO) 3 and C 2 H 4 . A total of three stable conformations of I were considered. All had a trigonal-bipyramidal structure
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