Acta Phys. -Chim. Sin. ›› 1996, Vol. 12 ›› Issue (09): 830-835.doi: 10.3866/PKU.WHXB19960911

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

Shao Guo-Quan,Fang Wei-Hai,Chen Guang-Ju,Liu Ruo-Zhuang   

  1. Beijing Normal University,Department of Chemistry,Beijing 100875
  • Received:1996-04-23 Revised:1996-06-12 Published:1996-09-15
  • Contact: Liu Ruo-Zhuang

Abstract:

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.

Key words: Acrolein, Decarbonylation reaction, Hartree-Fock SCF method