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摘要
Energetic ionic liquids (EILs) based upon nitrate, perchlorate and dicyandiamide salts of 1-alky/estery1-4-amino1,2,4-triazolium are synthesized. The structures are characterized by H-1 NMR, FT-IR and element analysis. The density, constant volume combustion heat and specific heat capacity of these Els are determined through experiment. Their interaction energies of ion pairs, standard molar volume, standard molar heat capacity and standard molar enthalpy of formation are calculated by DFT/B3LYP/6-311 + G(d,p) and further researched. The thermodynamics function data relative to the reference temperature (298 K) are obtained based on the C-p from 303 to 353 K. The influences of temperature, molecular structure and interaction energy of ion pairs on p and C-p, are also discussed systematically. In addition, the density and thermodynamic properties of EILs are deduced from theoretical calculation and experimental evidences. As a result, the physicochemical properties estimation of ElLs using theoretical calculation method can be applied in the field of modern military, science, etc.
- 出版日期2017-12
- 单位西北工业大学
