The Theoretically Thermodynamic and Kinetic Studies on the Scission and Rearrangement of NH2NO2

Abstract

Abstract: Using the computational results of quantum chemistry at CI4d level, this paper has finished the thermodynamic and kinetic calculations theoretically for the reactions NH₂+NO₂←NH₂NO₂←NHONO←NH₂O+NO The results show, the rate of NH₂O-NO scission is much larger than that of the rearrangement of NH₂NO₂for the direction of nitro-nitrite rearrangement, while the N-NO₂bond scission and the rearrangement should be competed quite evenly. It is expected that factor A of them is larger The above results are all in agreement with Golden' s experiment on DMNA[(CH₃)₂NNO₂] basically, showing the thermodynamic and kinetic calculations on the system are successful. In addition, a set of thermodynamic functions of the reactions is given. All the results have never been found in literatures.

Key words: Scission and rearrangement of NH₂NO₂, Thermodynamic and kinetic calculations, Factor A

TrendMD:

Ju Guan-zhi, Ju Quan . The Theoretically Thermodynamic and Kinetic Studies on the Scission and Rearrangement of NH₂NO₂[J]. Chem. J. Chinese Universities, 1991, 12(12): 1669.

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The Theoretically Thermodynamic and Kinetic Studies on the Scission and Rearrangement of NH₂NO₂

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