The structural response to pressure of energetic crystal 1,3-Diamino-2,4,6-trinitrobenzene: Density functional theory calculations and Hirshfeld surfaces analysis

Dispersion corrected density functional theory (DFT-D) calculation was performed to examine the structural response of 1,3-Diamino-2,4,6-trinitrobenzene (DATB) in the pressure range of 0-15 GPa. The calculated results of the crystal structure, molecular geometry and intermolecular close contacts were in good agreement with the experimental data at ambient pressure. To get further insight into the structural response to pressure of DATB, Hirshfeld surfaces analysis was carried out to elucidate the varied crystal environments. The considerable changes in the pressure dependence of the geometry and various intermolecular close contacts suggested a phase transition occurring around 6.5 GPa. Furthermore, the current study indicated that the Hirshfeld surfaces analysis provided a visual motif for understanding the pressure effect on the energetic molecular crystal DATB.