Citation: ZHANG Fu-Lan, HUANG Hui-Shenga, XIE Xiao-Hua. Theoretical Studies on the Thermal Decomposition Mechanism of Potassium Nitroformate[J]. Chinese Journal of Structural Chemistry, ;2016, 35(4): 514-520. doi: 10.14102/j.cnki.0254-5861.2011-0982 shu

Theoretical Studies on the Thermal Decomposition Mechanism of Potassium Nitroformate

1.
a Chongqing Key Laboratory of Inorganic Special Functional Materials, Fuling, Chongqing 408003, China;
2.
b College of Chemistry and Chemical Engineering, Yangtze Normal University, Fuling, Chongqing 408003, China

Corresponding author: ZHANG Fu-Lan,
Received Date: 22 September 2015
Available Online: 2 March 2016
Fund Project: the Fuling Science and Technology Commission (FLKJ2015ABA1042) (KJ131318, KJ1401227, KJ15012002)

The microcosmic reaction mechanism of the thermal decomposition of potassium nitroformate (KNF) has been investigated by density functional theory within the generalized gradient approximation. The geometric structures of reactants, intermediates, transition states, and products are fully optimized. The frequency analysis approves the authenticity of intermediates and transition states. Our results show that there are four feasible reaction pathways. The main pathway of the reaction is KNF→B1→TSB1→B2→TSB2→B3→TSB3→B4→KNO₂+NO₂+NO+CO, and the energy barrier of the rate-limiting step is 216.30 kJ·mol^-1. The dominant products predicted theoretically are KNO₂, NO₂, NO, and CO, which is in agreement with the experiment.
- potassium nitroformate,
- thermal decomposition,
- reaction mechanism,
- activation barrier
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沈阳化工大学材料科学与工程学院沈阳 110142