Theoretical investigations on N2H5N5/PDO cocrystal via a first-principles study

The exploration of cyclo-N₅ˉ-based energetic cocrystals represents a noteworthy avenue within pentazolate chemistry, focusing on leveraging cocrystallization to enhance stability. Recently, a novel cocrystal explosive, N₂H₅N₅/PDO, was developed by combining N₂H₅N₅ with pyrazine 1,4-dioxide (PDO), exhibiting promising detonation characteristics and reduced sensitivity. This study endeavors to elucidate how the structure and noncovalent interactions impact the performance of N₂H₅N₅/PDO through a first-principles investigation. The results indicate that the enhanced hydrogen bonding and wave-like crystal packing structure within the cocrystal effectively bolster its stability compared to N₂H₅N₅. The N···H and O···H interactions, in conjunction with π–π interactions, emerge as critical elements driving cocrystal formation. Compared to the pure N₂H₅N₅, the detonation performance of the cocrystal exhibits a slight decline, albeit with a noticeable reduction in sensitivity.