Acta Phys. -Chim. Sin. ›› 1998, Vol. 14 ›› Issue (12): 1104-1107.doi: 10.3866/PKU.WHXB19981209

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The Reaction Mechanism of the Biradical CF2 and O3

Hu Hai-Quan, Liu Cheng-Bu   

  1. Department of Physics,Liaocheng Teacher's College,Liaocheng 252059|College of Chemistry,Shandong University,Jinan 250100
  • Received:1997-12-03 Revised:1998-02-20 Published:1998-12-15
  • Contact: Hu Hai-Quan

Abstract:

The reaction mechanism of the singlet biradical CF2 with O3 has been studied by using ab initio method at 6-31G(d) level. The single point energy calculations of the reactants, intermediate, transition state and products of the reaction have been performed by MP2/6-31G(d)method The relative structure data of the reaction species are given The mechanism proposed here is that there are two stages in the reaction the reactant molecules combine first to form an stable energy-enriched intermediate, this stage has no energy barrier, and then the intermediate is decomposed to D=CF2O and O2 the energy barrier of this stage is 230.73 kJ•mol-1(MP2/6-31G(d)HF/6-31G(d)). The reaction is exothermic by 461.06 kJ•mol-1(MP2/6-31G(d)HF/6-31G(d)). The potential energy curve along the reaction path has been obtained by IRC calculations.

Key words: Ab initio, Biradical CF2, Ozone, Reaction mechanism, Potential curve