Regioselective hydroformylation of butadiene: Density functional studies

Chun Fang Huo, Yong Wang Li, Matthias Beller, Haijun Jiao

Research output: Contribution to journalArticlepeer-review

27 Scopus citations


The HCo(CO)3-catalyzed hydroformylation of butadiene has been investigated at the B3LYP density functional level of theory. It is found that butadiene hydroformylation favors the formal 1,4-addition product in high regioselectivity. The enhanced stability of the syn-η3-allyl complex ((η3-CH2CHCH(CH3))Co(CO) 3) presents a distinctly thermodynamic preference for the Markovnikov insertion, and the following CO addition favors forming the 1,4-addition intermediate over the branched intermediate both kinetically and thermodynamically. Neither linear nor branched 1,2-addition product is favored. These results agree perfectly with the experimental findings. Furthermore, it is shown that methanol as solvent does not change the mechanistic picture significantly.

Original languageEnglish
Pages (from-to)3634-3643
Number of pages10
Issue number15
StatePublished - 18 Jul 2005
Externally publishedYes


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