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Citation: WEI Wen-mei, ZHENG Ren-hui, TIAN Yan, HE Tian-jing, CHEN Dong-ming, LIU Fan-chen. Theoretical Studies of the Rate Constants for Peroxyacetyl Nitrate Decomposing to CH3C(O)O+NO3[J]. Acta Physico-Chimica Sinica, ;2006, 22(01): 53-58. doi: 10.3866/PKU.WHXB20060111 shu

Theoretical Studies of the Rate Constants for Peroxyacetyl Nitrate Decomposing to CH3C(O)O+NO3

1.
Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, P. R. China

Received Date: 22 July 2005
Available Online: 15 January 2006

The rate constants for the thermal decomposition reaction of peroxyacetyl nitrate (PAN), PAN→CH₃C(O)OO+NO₂(R1) were reestimated by RRKM theory and loosing transition state model based on the optimized structures and energies at the G3MP2B3 level of theory and the results agree with the experiment values. Then using the same models, the rate constants for another thermal decomposition reaction of PAN, PAN→CH₃(O)O+NO₃(R2) were studied. In Troe′s notation, the RRKM curves are presented by the following expressions for the limiting low- and high-pressure rate constants, k₀(1)=8.0×10^-3exp[－11912.8/T] cm³•molecule^-1•s^-1; k<_∞(1)=2.8×10¹⁶16exp[－13531.8/T] s^-1; k₀(2)=6.1×10¹⁶exp[－13011.9/T] cm³•molecule-1•s-1; k_∞(2)=4.0×10¹⁶exp[－15463.1/T] s^{-1. The results of calculation suggested that the reaction R1 is the main dissociation channel, while R2 is the minor one and the difference between the rates of the two reactions is about 10² at the same conditions.}
- Peroxyacetyl nitrate;G3MP2B3;RRKM theory;Rate constant;Loose transition state
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