Theoretical study of the hydroformylation reaction mechanism

CNDO/2 and ab initio MO-SCF calculations have been carried out to study the cobalt complex-catalyzed alkylation of propylene. The geometries of the initial complex HCo(CO) 4 and of the intermediates HCo(CO) 3 and HCo(CO) 3- C 3H 6 have been optimized and the electronic structures analyzed. The HCo(C...

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Bibliographic Details
Published inJournal of organometallic chemistry Vol. 129; no. 2; pp. 221 - 237
Main Authors Grima, J.Ph, Choplin, F., Kauffmann, G.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 01.01.1977
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Summary:CNDO/2 and ab initio MO-SCF calculations have been carried out to study the cobalt complex-catalyzed alkylation of propylene. The geometries of the initial complex HCo(CO) 4 and of the intermediates HCo(CO) 3 and HCo(CO) 3- C 3H 6 have been optimized and the electronic structures analyzed. The HCo(CO) 3 complex is obtained from HCo(CO) 4 with a calculated activation energy of 45 kcal/mol, and would be highly reactive on geometric and electronic grounds. The study of the reaction path from the π-complex HCo(CO) 3C 3H 6 to the σ-complex Co(CO) 3C 3H 7 clearly shows the influence of the electronic factors on the linearity of the final products.
ISSN:0022-328X
1872-8561
DOI:10.1016/S0022-328X(00)92495-1