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Journal of Structural Chemistry

2015 year, number 5


X.-Y. Gong, X.-H. Li, R.-Z. Zhang
Henan University of Science and Technology, Luoyang, P.R. China
Keywords: density functional theory, detonation performance, bond dissociation energy, 5-nitro-2-nitratomethyl-1,2,3,4-tetrazole, frontier molecular orbital


Based on the full optimized molecular geometric structures at the B3LYP/cc-pVTZ level, a new designed compound 5-nitro-2-nitratomethyl-1,2,3,4-tetrazole is investigated in order to look for high energy density compounds (HEDCs). The IR spectrum, the heat of formation (HOF), and frontier molecular orbitals are predicted. The detonation velocity and pressure are evaluated using Kamlet-Jacobs equations based on the theoretical density and condensed HOF. The bond dissociation energies (BDEs) and bond orders for the weakest bonds are analyzed to investigate the thermal stability of the title compound. The results show that the O 1-N 6 bond is the trigger bond. The crystal structure obtained by molecular mechanics belongs to the Pna 2 1 space group with lattice parameters Z = 4, a = 13.7565 Å, b = 12.4737 Å, c = 4.3445 Å.