ABSTRACT Although the isomeric energetic compounds DTDA and T‐N10B share high sensitivity, DTDA possesses superior thermal stability. Investigations reveal that DTDA's enhanced thermal stability originates from stronger trigger bonds (resulting in a higher initial decomposition energy barrier), greater π ‐electron delocalization capability, and an effective hydrogen bonding network in the crystal. On the other hand, their shared high sensitivity stems from similar crystal packing imperfections: irregular Hirshfeld surfaces, anisotropic molecular arrangement, and inhomogeneous intermolecular interactions. These structural features collectively restrict energy dissipation under external stimuli, thereby explaining their high sensitivity.
Chen et al. (Wed,) studied this question.