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.