Three Energetic 2,2′,4,4′,6,6′-Hexanitrostilbene Cocrystals Regularly Constructed by H-bonding, π-Stacking, and van der Waals Interactions

Abstract

Three new energetic 2,2′,4,4′,6,6′-hexanitrostilbene (HNS) cocrystals, HNS/4,4′-bipyridine, HNS/trans-1,2-bis(4-pyridyl)ethylene, and HNS/1,2-bis(4-pyridyl)ethane have been synthesized. A good geometric match and rich H-bonds have been observed between the selected coformer and HNS molecules in all three cocrystals. According to similar configuration and arrangement of HNS–coformer H-bonds, coformer–coformer π-stacking, and HNS–HNS H-bonding interactions, the three cocrystals have a common cocrystal architecture and show high thermal stability and improved sensitivity. This study is helpful for understanding the formation mechanism of energetic cocrystals and the design of new energetic cocrystals.