In this study, a new class of energetic phthalate plasticizers based on imidazolium ionic liquids(ILs) were synthesized. The structure of the synthesized compounds was confirmed by ¹HNMR, ¹³CNMR,and FT-IR. The thermal stability of nitrocellulose (NC)/plasticizer blends was also evaluated by thermogravimetricanalysis (TGA). The compatibility of the NC with three synthesized energetic plasticizers wasstudied by differential scanning calorimetry (DSC), scanning electron microscope (SEM), and densityfunctional theory (DFT) methods. The glass transition temperatures of the NC/synthesized plasticizer blendswere determined by DSC and showed desirable lowering of glass transition temperature with a single peakand low temperature, which indicates the compatibility of NC with the synthesized IL plasticizers. The SEMimages of plasticized films show smooth surfaces which are resulted from the good compatibility of theplasticizers with NC. The predicted relative trend of interaction energies between NC and plasticizers is wellcorrelated with the corresponding trend of Tg of NC/plasticizer blend. In addition, molecular electrostaticpotential (MEP) calculations were performed for all plasticizers/NC. Total electron density for the DEP/NC,3a/NC, 3b/NC and 3c/NC samples are respectively 0.0388, 0.0942, 0.0944 and 0.0823. There is a very goodregression (R² = 0.9126) between these values and the calculated values of the interactions energy.

In this study, a new class of energetic phthalate plasticizers based on imidazolium ionic liquids were synthesized. The compatibility of NC with these energetic plasticizers was studied by differential scanning calorimetry (DSC) and density functional theory (DFT) methods.