Study on a novel energetic cocrystal of TNT/TNB

A new energetic cocrystal of TNT/TNB was obtained by evaporating ethanol at room temperature over a period of 3 days. It is found that the donor–acceptor π–π interaction, p–π interaction, and C–H···O hydrogen bond interaction are dominant in the formation of the cocrystal. In this work, physicochemical characteristics of cocrystal have also been studied using several methods: Optical Microscopy, Powder X-ray Diffraction, Single Crystal X-ray Diffraction and differential scanning calorimetry. It is shown that TNT and TNB molecules cocrystallize in a monoclinic system with space group P21/c and cell parameters a = 20.4570(8) A, b = 6.1222(2) A, c = 15.1635(6) A, β = 110.091(4)°, and Z = 4. The cocrystal has a crystal density of 1.640 g cm−3 and H50 (50 % explosion characteristics of drop height) of 112.2 cm, which is higher than that of TNT (100 cm), TNB (77.8 cm) and most of the other explosives. The result shows that co-crystallization may help to improve the performance of TNT and TNB.