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7763590 
Journal Article 
Quantum chemical studies on the structure and performance properties of 2,5,2 '-triazido-1,1 '-azo-1,3,4-triazole 
Li, XH; Zheng, Mei; Cui, HL; Zhang, R 
2014 
1 
Indian Journal of Chemistry. Section A
ISSN: 0376-4710
EISSN: 0975-0975 
Scientific Publishers 
53 
3 
281-287 
English 
WOS:000333231600004 
Density functional theoretical method has been used to investigate the IR spectrum, heat of formation and thermal stability of a new energetic material, viz., 2,5,2'-triazido-1,1'-azo-1,3,4-triazole. The detonation velocity and pressure are evaluated using the Kamlet-Jacobs equations, based on the theoretical density and heat of formation. The bond dissociation energies for the weakest bonds have been analyzed to investigate the thermal stability of the title compound. The results show that the heat of formation of the title compound is much larger than that of RDX and HMX. The detonation velocity and pressure of the title compound are lower than those of HMX, but comparable to those of RDX. Bond dissociation calculations show that the N5-N 6 bond is the trigger bond during pyrolysis. 
Density functional theory calculations; 2,5,2 '-Triazido-1,1 '-azo-1,3,4-triazole; Triazoles; Detonation properties; Bond dissociation energy; Frontier molecular orbitals