1,3-Di(2-p-tolylvinyl)-2,4,6-trinitrobenzene: X-ray crystallographic analysis, thermal decomposition and DFT calculations

In this paper, the synthesis, crystal culturing and single-crystal X-ray crystallography of 1,3-di(2-p-tolylvingl)-2,4,6-trinitrobenzene (DTTB) were reported. FT-IR, ¹H NMR and mass spectroscopy techniques were employed to characterize this compound. The results show that this single crystal belongs to triclinic system with space group P-1. Density functional theory (DFT) B3LYP was employed to optimize structure and calculate frequencies of the title compound. The calculated geometrical parameters were close to the corresponding experiment ones. The thermal decomposition of DTTB was investigated by DSC and TG-DTG methods at the heating rate of 10°C/min. It was observed that the initial decomposing temperature of DTTB was higher than that of TNTM, although its melting point was lower than that of TNTM, indicating that DTTB has higher heat resistant ability.