Molecular
Design and Property Prediction of High Density
Polynitro[3.3.3]-Propellane-Derivatized Frameworks as Potential High
Explosives
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Abstract
Research in energetic materials is
now heavily focused on the design
and synthesis of novel insensitive high explosives (IHEs) for specialized
applications. As an effective and time-saving tool for screening potential
explosive structures, computer simulation has been widely used for
the prediction of detonation properties of energetic molecules with
relatively high precision. In this work, a series of new polynitrotetraoxopentaaza[3.3.3]-propellane
molecules with tricyclic structures were designed. Their properties
as potential high explosives including density, heats of formation,
detonation properties, impact sensitivity, etc., have been extensively
evaluated using volume-based thermodynamic calculations and density
functional theory (DFT).These new energetic molecules exhibit high
densities of >1.82 g cm<sup>–3</sup>, in which <b>1</b> gives the highest density of 2.04 g cm<sup>–3</sup>. Moreover,
most new materials show good detonation properties and acceptable
impact sensitivities, in which <b>5</b> displays much higher
detonation velocity (9482 m s<sup>–1</sup>) and pressure (43.9
GPa) than HMX and has a <i>h</i><sub>50</sub> value of 11
cm. These results are expected to facilitate the experimental synthesis
of new-generation nitramine-based high explosives