Spectroscopic, Structural and Energetic Properties of Pentanitroaniline

Abstract

Although pentanitroaniline (PNA) has been known for almost 100 years, as well as with an optimized synthesis, it is still not fully characterized. In this contribution, the crystal structure of PNA is reported for the first time without any adducts or solvents, allowing a view of the crystal packing, as well as the exact positioning of the nitro groups relative to each other. In addition, based on the crystal structure, a Hirshfeld analysis was performed, which determines the distances and types of interactions of the outer atoms. The compound was also studied in detail by NMR, especially with respect to 13C and 14N, making this a challenge due to sensitivity in solution. Furthermore, the compound was fully characterized by IR spectroscopy and TGA, as well as the sensitivities, were measured. Using the density obtained from X‐ray crystallography, as well as the heat of formation calculated with the gaussian program package, the energetic parameters were calculated using explo5 computer code. The performance data were compared to the commonly used RDX and oxidizer ammonium perchlorate, as well as the structurally similar triaminotrinitro (TATB) and pentanitro (PNB) benzene.