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