Exploration of Low-melting Energetic Compounds: Influence of Substituents on Melting Points
To investigate the effect of substituents on nitrate-based energetic compounds, a class of energetic compounds based on triazole nitrates were designed, synthesized, and characterized. Crystal structures of some compounds were proved by single crystal X-ray diffraction. Analysis of the melting point of each compound shows that the effect of the substituent on the melting point of the compound follows a trend of -N3>-NO2>-ONO2>-NNO2. To verify the trend, we used Hirshfeld surfaces to analyze the intermolecular effects of the substituents. The compounds, (5-nitro-1H-1,2,4-triazol-3-yl) methyl nitrate and (5-azido-1H-1,2,4-triazol-3-yl) methyl nitrate, were found to be potential melt cast explosive carriers or energetic plasticizers.