Acta Phys. -Chim. Sin. ›› 1999, Vol. 15 ›› Issue (05): 431-435.doi: 10.3866/PKU.WHXB19990509

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Mechanism of Pyrolysis of Pyruvic Acid and Benzoylformic Acid and Calculations of Thermal Rate Constants

Chen Jie-Hao, Wang Yan, Feng Wen-Lin   

  1. Department of Chemistry,Beijing Normal University,Beijing 100875
  • Received:1998-08-20 Revised:1998-12-15 Published:1999-05-15
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Abstract:

The mechanism and Kinetics for the decomposition of pyruvic acid and benzoylformic acid have been studied by using the ab initio RHF/6-31G method. The calculated activation barriers of the two reactions are 186.01 kJ•mol-1 and 169.30 kJ•mol-1 which are in reasonable agreement with the experimental data. The calculated results show that the decomposition of the two reactions is a concerted process with hydrogen transferring and bond breaking via a five-membered cyclic transition state. The thermal rate constants of the two reaction are obtained by calculating microcanonical propability fluxes through transition state, Which are fairly accurate by comparison with the experimental results.

Key words: Ab initio method, Pyruvic acid, Benzoyleformic acid, Thermodecomposition, Rate constants