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Citation: Shao Guo-Quan, Fang Wei-Hai, Chen Guang-Ju, Liu Ruo-Zhuang. Theoretical Study on Decarbonylation Reaction of Acrolein and Its Derivatives in Their Electronic Ground States[J]. Acta Physico-Chimica Sinica, ;1996, 12(09): 830-835. doi: 10.3866/PKU.WHXB19960911 shu

Theoretical Study on Decarbonylation Reaction of Acrolein and Its Derivatives in Their Electronic Ground States

1.
Beijing Normal University,Department of Chemistry,Beijing 100875

Received Date: 23 April 1996
Available Online: 15 September 1996

In this paper, decarbonylation reaction of acrolein and its derivatives in their electronic ground states were investigated by restricted Hartree-Fock SCF method with energy gradient technique at the level of 3-21G basis set. Electron correlation was considered at the second-order perturbation level. It has been found that decarbonylation reaction of acrolein is a simple reaction involving a three-centered transiton state which has been ascertained by frequency analysis. The potential barrier of decarbonylation reaction of acrolein is 435.1kJ•mol-1, the substituting groups have a little influence on the potential barrier of reaction. The decarbonylation reactions of acrolein and its derivatives in their electronic ground states are difficult to take place, but the ground-state decarbonylation probably plays an important role in the mechanisms of the photo-decarbonylation of acrolein.
- Acrolein,
- Decarbonylation reaction,
- Hartree-Fock SCF method
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