A Theoretical Study of the Decompositions of CF3CO and CF3C(O)O Radicals

Abstract

Abstract: Ozone in the stratosphere is important to the life of human being and the radicals CF₃CO and CF₃C(O)O may play iniportant roles in the removal of ozone by participating in the circular catalytic reactions of the degradation of ozone.So it is essential to make clear the thermodynamic and kinetic properties of the decomposition reactions of the two radicals.Several experimental results had been reported on these reactions,but these results are quite different from each other.Theoretically,these reactions liad been studied by using ab initio method at 6-31G^* level and the correlation energy was considered with PMP2. In this paper,the thermodynamic and kinetic data of the reactions had been calculated over the temperature interval from 100 Kto 1500 Kbased on statistical thermodynamics and transition state theory by using the data obtained from ab initio calculation.The thermodynamic and kinetic data of these reactions such as K_p and k_r had been obtained.The result of calculation is well consistent with the latest experimental data and the conclusion was drawn that both CF₃COand CF₃(O)Oradicals are too unstable to participate in the catalytic cycles of the removal of ozone in the stratosphere.

Key words: Thermodynamics, Kinetics, Decomposition reaction

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MA Ao, SUN Li-Peng, WANG Yi-Xuan, LIU Cheng-Bu, DENG Cong-Hao . A Theoretical Study of the Decompositions of CF₃CO and CF₃C(O)O Radicals[J]. Chem. J. Chinese Universities, 1996, 17(5): 777.

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A Theoretical Study of the Decompositions of CF₃CO and CF₃C(O)O Radicals

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