The smart precursors of energetic–energetic cocrystals from eutectic precursors

Abstract The selected 18 energetic compounds were theoretically investigated by using the density functional theory (DFT) quantum mechanical code, DMol 3 , and the Hansen solubility parameters (HSPs) analyses. The results showed that 4-nitrotoluene, 4-nitrophenol, N , N ′-dimethyl- N , N ′-diphenylurea and N , N ′-diethyl- N , N ′-diphenylurea contain relatively electron-rich aromatic rings. Four satisfactory energetic precursors with electron-rich rings were quickly and effectively found by electrostatic potential (ESP) surfaces and HSPs analyses. The results also indicated that the absolute value of the lowest unoccupied molecular orbital (LUMO) of the energetic precursors with electron-rich rings often was less than 3.00 eV, and the absolute value of LUMO of the energetic precursors with electron deficient rings was often more than 3.00 eV. Additionally, we found that with at least two eutectic points was a prerequisite for two precursors to form a cocrystal.