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 structur...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 k J·mol^-1. The dominant products predicted theoretically are KNO2, NO2, NO, and CO, which is in agreement with the experiment.展开更多
An energetic salt, sodium nitroformate （NaNF）, was synthesized and characterized by elemental analysis, IR and UV spectra, and its crystal structure was first determined by single crystal X-ray diffraction. The stru...An energetic salt, sodium nitroformate （NaNF）, was synthesized and characterized by elemental analysis, IR and UV spectra, and its crystal structure was first determined by single crystal X-ray diffraction. The structure exhibits two types of π-π stacking interactions between the nitroformate anions, i e, the parallel-displaced and T-shaped confgurafions. Furthermore, the thermal decomposition mechanism was investigated by DSC, TG-DTG and FTIR techniques. The kinetic parameters of the thermal decomposition were also calculated by using Kissinger＇s and Ozawa-Doyle＇s methods. The results show that NaNF has a good thermal stability, which is attributed to the π-π stacking interactions.展开更多
基金supported by the Scientific and Technological Research Program of Chongqing Municipal Education Commission(KJ131318,KJ1401227,KJ15012002)the Fuling Science and Technology Commission(FLKJ2015ABA1042)the Project of Chongqing Key Laboratory of Inorganic Special Functional Materials(KFKT201506)
文摘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 k J·mol^-1. The dominant products predicted theoretically are KNO2, NO2, NO, and CO, which is in agreement with the experiment.
基金Funded by the National"973"Projectthe National Natural Science Foundation of China(No.20471008)+1 种基金the Natural Science Foundation of Chongqing(No.cstc2011jjA50013)the Chongqing Municipal Commission of Education(No.KJ111310)
文摘An energetic salt, sodium nitroformate （NaNF）, was synthesized and characterized by elemental analysis, IR and UV spectra, and its crystal structure was first determined by single crystal X-ray diffraction. The structure exhibits two types of π-π stacking interactions between the nitroformate anions, i e, the parallel-displaced and T-shaped confgurafions. Furthermore, the thermal decomposition mechanism was investigated by DSC, TG-DTG and FTIR techniques. The kinetic parameters of the thermal decomposition were also calculated by using Kissinger＇s and Ozawa-Doyle＇s methods. The results show that NaNF has a good thermal stability, which is attributed to the π-π stacking interactions.
