title: Theoretical studies on vibrational spectra, thermodynamic properties, detonation properties and pyrolysis mechanism for 1,2-bis(2,4,6-trinitrophenyl) hydrazine.
abstract: 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.
authors: College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003, China. lorna639@126.com
authors: Li
authors: L
authors: Xiao-Hong
authors: Zhang
authors: Z
authors: Rui-Zhou
authors: Zhang
authors: Z
authors: Xian-Zhou
mesh_terms: D003198:Computer Simulation; D006834:Hydrazines / Q000737:chemistry*; D006860:Hydrogen Bonding; D008962:Models, Theoretical; D013055:Spectrophotometry, Infrared; D013816:Thermodynamics; D014301:Trinitrobenzenes / Q000737:chemistry*
chemical_list: C546207:1,2-bis(2,4,6-trinitrophenyl)hydrazine; D006834:Hydrazines; D014301:Trinitrobenzenes