Theoretical studies on vibrational spectra, thermodynamic properties, detonation properties and pyrolysis mechanism for 1,2-bis(2,4,6-trinitrophenyl) hydrazine

The thermal stability and pyrolysis mechanism of 1,2-bis(2,4,6-trinitrophenyl) hydrazine were investigated based on fully optimized molecular geometric structures. The results demonstrate the existence of intramolecular hydrogen bond interactions 1,2-bis(2,4,6-trinitrophenyl) hydrazine. The assigned infrared spectrum was also obtained; the results reveal four main characteristic regions in the calculated IR spectra of the title compound. Detonation velocities (D) and pressures (P) were also evaluated by using Kamlet-Jacobs equations based on the calculated density and heat of formation. Thermal stability and the pyrolysis mechanism of 1,2-bis(2,4,6-trinitrophenyl) hydrazine were investigated by calculating the bond dissociation energies at the B3LYP/6 –31 G* level.