Preparation, Structural Characterization and the Molecular Structure of 2,3,5-Trinitro-p-xylene

2,3,5-trinitro-p-xylene (TPX) is synthesized by nitration of p-xylene in mixed acid of nitric and sulfuric acid. Single crystal of TPX is cultured from DMF solution using a slow cooling method. The compound is characterized by FT-IR, 1H NMR and MS techniques. The crystal structure is determined by X-ray4 single-crystal diffraction analysis. The crystal belongs to the monoclinic system with space group P n . Its unit cell parameters are as follows: a = 0.8271(2), b = 0.6011(1), c = 1.0487(2) nm, β = 105.42(2)∘, V = 0.50263(2) nm3, Dc = 1.593 g/cm3, Z = 2, F(0 0 0) = 248. The molecular structures of TPX have been calculated at the B3LYP/6-31G** and B3LYP/6-311G** levels of theory, and its frequencies analysis have also been accomplished at the same level of theory. The thermal decomposition process of the compound was studied using DSC and TG-DTG techniques. The predicted nitro group vibrations with B3LYP/6-311G** calculation considerably agree with the observed frequencies. The calculated results propose that the structural parameters from the theory are close to those of the crystal structure from the experiments.