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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Study of the Primary Processes in the Thermal Decomposition of Hydrazinium Nitroformate
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Theoretical Study of the Primary Processes in the Thermal Decomposition of Hydrazinium Nitroformate

机译：硝酸甲dra氢化物热分解主要过程的理论研究

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摘要

The primary reactions of the thermal decomposition of hydrazinium nitroformate (HNF) as well as ammonium nitroformate (ANF) were investigated theoretically using the G3 multilevel procedure. Calculations were performed for the reactions in the gas phase and in the melt using a simplified model of the latter. The influence of the melt on the reaction barriers was taken into account by calculation of the solvation free energies using a PCM model. In contrast with many other energetic salts, the ionic salt structures of the HNF and ANF were found to be minima on the PES. However, the most energetically favorable structures of the HNF and ANF in the gas phase are H-bonded complexes. In the melt, on the contrary, the ionic structure is lowest in free energy because of solvation effects. In both the gas phase and melt, the HNF decomposes preferably to nitroform and hydrazine. This fact agrees well with the experimentally observed absence of HNF among the gas-phase decomposition products. Thermolysis of HNF occurs mainly through the intermediacy of nitroform; computations do not support the suggestion that the aci-nitroform is an important intermediate of HNF thermolysis. The primary dissociation reactions of ANF resemble those of the HNF.
机译：理论上使用G3多级方法研究了硝酸甲酰肼（HNF）和硝酸甲铵（ANF）热分解的主要反应。使用气相和熔体的简化模型对气相和熔体中的反应进行计算。通过使用PCM模型计算溶剂化自由能，可以考虑到熔体对反应壁垒的影响。与许多其他高能盐相反，在PES上，HNF和ANF的离子盐结构极小。但是，气相中HNF和ANF的最有利于能量的结构是H键结合的配合物。相反，在熔体中，由于溶剂化作用，离子结构的自由能最低。在气相和熔体中，HNF优选分解为硝基仿和肼。这一事实与在实验中观察到的气相分解产物中不存在HNF完全吻合。 HNF的热分解主要通过亚硝基中间体发生。计算结果不支持以下观点：乙酰硝基仿是HNF热解的重要中间体。 ANF的主要解离反应类似于HNF。

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