Theoretical study of new energetic nitroacetylenes

Using molecular and crystal modelling methods, the structural and thermochemical parameters of nitro derivatives of acetylene, 1,4-diethynylbenzene, and diacetylene were calculated. Testing was conducted using known X-ray structural data and combustion calorimetry results. It was shown that the hypothetical dinitroacetylene should exist as a liquid or a low-melting solid under normal conditions. The resulting data sets allow us to evaluate their detonation and propulsion properties as additives to high-energy compounds.