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Citation: Xu Sen, Fu Xiao-Yuan. A Molecular Orbital Study on the Mechanism for Homogenous Gas Phase Pyrolysis of Ethyl Acetamide[J]. Acta Physico-Chimica Sinica, ;1991, 7(02): 129-135. doi: 10.3866/PKU.WHXB19910201 shu

A Molecular Orbital Study on the Mechanism for Homogenous Gas Phase Pyrolysis of Ethyl Acetamide

Xu Sen ,
Fu Xiao-Yuan

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

Received Date: 31 December 1989
Available Online: 15 April 1991

The homogenous gas phase pyrolysis of ethyl acetamide is studied by MINDO/3 molecular orbital method.The results show that the major process proceeds via a six membered ring transition state (TS), but the four membered ring TS is also feasible, which is not accessible in the gas phase pyrolysis of esters. A detail analysis of Intrinsic Reaction Coordinate(IRC) is used to elucidate the reaction mechanism. The results also reveal that the change of activation energy in the polar solvent is not evident, in other words, the catalysis by carboxylic acid is not marked for the gas phase pyrolysis of ethyl acetamide.
- Gas phase pyrolysis; Molecular orbital method; Ethyl acetamide
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