《Table 2The physicochemical properties of 3-11 compared with trinitrotoluene (TNT) , 1, 3, 5trinitro

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《"5,5′-二硝胺基-2,2′-联-1,3,4-噁二唑含能离子盐的合成及性能（英文）"》

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Note:Tmis melting point.Tdis decomposition temperature from DSC（5℃·min-1）.OB is oxygen balance（%）for CaHbNcOd，and OB%=1600×（d2ab/2）/Mw（based on carbon dioxide）.ρis density measured using a gas pycnometer（25℃）.ΔHfis calculated molar entha

The enthalpy of formation（HOF）is essential for calculating the detonation performance.The heats of formation of the synthesized compounds 3-11 were calculated based on appropriate isodesmic reac?tions.Calculations were carried out using the Gauss?ian 09 program suite.The geometry optimization of the structures and frequency analyses were carried out using the B3LYP functional with the 6?311+G**basis set.All of the optimized structures were charac?terized by true local energy minima on the potential energy surface without imaginary frequencies.The results are summarized in Table 2，the enthalpy of for?mation ranging from-0.671（6）kJ·g-1to 1.143 kJ·g-1（10）.With the exception of 3，4 and 6，the energet?ic salts possess positive heats of formation，which are higher than TNT（-1.30 kJ·g-1）and RDX（0.32 kJ·g-1）due to a large number of C—N and N—N bonds，andcompound 10 has the highest value of 1.143 kJ·g-1.