Preparation, characterization, and the molecular structure of 2,4,6-trinitro-mesitylene

We reported in this study the synthesis, culture of crystal, and single-crystal X-ray crystallography of the 2,4,6-trinitro-trimethylbenzene (TNTM) compound. We found the crystal belongs to the Triclinic system with space group P-1. The compound was also characterized by FT-IR,¹H NMR, and MS spectroscopy techniques. Density functional theory (DFT) B3LYP was employed to optimize structure and calculate frequencies of TNTM. The calculated geometrical parameters are close to the corresponding experimental ones. The thermal decomposition of TNTM was investigated by DSC and TG-DTG methods at heating rate 10°C/min. The results indicate that TNTM has high heat-resistant ability.