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Updated: Aug 20, 2026

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Hydroformylation and isomerization of allene and propyne: a density functional theory study
Chun-Fang Huo1, Yong-Wang Li, Matthias Beller
1State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, PR China.
Abstract:
The [HCo(CO)3]-catalyzed hydroformylation of allene and propyne has been investigated at the B3LYP level of density functional theory. It is found that hydroformylation of allene favors the linear anti-Markovnikov product in high regioselectivity both kinetically and thermodynamically. The origin of this regioselectivity comes from the enhanced stability of the eta3-allylic intermediate [(eta3-CH2CHCH2)Co(CO)3]. By contrast, propyne does not show any regioselectivity. The possible interconversion between allene and propyne mediated by [HCo(CO)3] has been explored.
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