Assessment of Recent Researches for Reliable Prediction of Density of Organic Compounds as well as Ionic Liquids and Salts Containing Energetic Groups at Room Temperature

Abstract

AbstractOrganic and ionic compounds containing energetic groups have wide applications in industries because they can release their stored chemical energy upon external stimuli. Many different methods have been developed in recent years for reliable prediction of the densities of these compounds at room temperature because their detonation performance depends strongly on density. This work reviews the best available predictive models for important classes of energetic organic and ionic compounds that reduce the high costs of synthesis and development of the new proposed compounds. The advantages and limitations of different methods are discussed and compared for different kinds of neutral and ionic energetic compounds. Among different approaches, quantum‐chemical methods based on molecular surface electrostatic potential (MESP) and quantitative structure‐property relationship (QSPR) approaches are attractive for scientists and industries in recent years because they can be applied for a wide range of various types of compounds. For 25 neutral energetic organic compounds and 11 energetic ionic compounds where the percentages of deviations of the outputs of quantum‐chemical MESP‐based methods are large, it is shown that the outputs of the best available QSPR methods, which were embedded in new computer code (EMDB_1.0), are more accurate.