Regioselective hydroformylation of butadiene: Density functional studies

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

Publikation: Beitrag in FachzeitschriftArtikelBegutachtung

27 Zitate (Scopus)

Abstract

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.

OriginalspracheEnglisch
Seiten (von - bis)3634-3643
Seitenumfang10
FachzeitschriftOrganometallics
Jahrgang24
Ausgabenummer15
DOIs
PublikationsstatusVeröffentlicht - 18 Juli 2005
Extern publiziertJa

Fingerprint

Untersuchen Sie die Forschungsthemen von „Regioselective hydroformylation of butadiene: Density functional studies“. Zusammen bilden sie einen einzigartigen Fingerprint.

Dieses zitieren