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本文对硝基胍进行了X射线粉末图、IR光谱图、差热分析、外形互变及解理等试验。结果表明,并不存在α、β两种晶型,针状及块状只是外形差异。分子轨道法CNDO/Ⅱ计算表明,分子具有硝基与双键氮相连接的结构,其能量比与饱和氮相连接的结构低30.2kcal/mol,故不存在互变异构。C=N为1.54级键,C—N平均为1.38级键。重氢取代的IR光谱及低温PMR光谱证明了计算的结果。
In this paper, nitroguanidine was tested by X-ray powder diffraction, IR spectroscopy, differential thermal analysis, mutual change of appearance and cleavage. The results show that there is no α, β two crystal forms, acicular and massive shape difference only. The molecular orbital method CNDO / Ⅱ calculations show that the molecule has a structure in which the nitro group is connected to the double bond nitrogen, and the energy is 30.2 kcal / mol lower than that of the structure linked to the saturated nitrogen, so there is no tautomerism. C = N is a 1.54-grade bond and C-N averages 1.38-grade bond. Deuterium-substituted IR spectra and low-temperature PMR spectra demonstrate the calculated results.