环丙酮分解反应的从头算研究

AB INITIO STUDY ON THE DECOMPOSITION OF CYCLOPROPANONE

应用ＭＰ２／４一３１Ｇ

The decomposition of cyclopropaone, C_3H_4O→C_2H_4+CO, has been stuared by means of ab initio method。 At ab initio level of theory, the thermodynatic and kinetic properties of the rcaction above are calculated. The results indicate that the decomposition rcaction proceed in no一LM pathway which is allowrd by symmetry and ha5 large spontaneous tendency and a activated potential barrier of 171.19 kJ/mol。The present work proved that the given inference by Pearson in 1976 for the decomposition of cyclopropanone is correct。