Citation: Jing YANG, Yu PANG, Min-Xian LI, Ge-Fei YANG, Jing-Xian JIA, Xiang-Jun MENG, Li-Hua LIU, Xiao-Chun YANG, Xiao-Zhen GAO. Molecular Design and Property Prediction of High Density 4-Nitro-5-(5-nitro-1, 2, 4-triazol-3-yl)-2H-1, 2, 3-triazolate Derivatives as the Potential High Energy Explosives[J]. Chinese Journal of Structural Chemistry, ;2022, 41(2): 220212. doi: 10.14102/j.cnki.0254-5861.2011-3256 shu

Molecular Design and Property Prediction of High Density 4-Nitro-5-(5-nitro-1, 2, 4-triazol-3-yl)-2H-1, 2, 3-triazolate Derivatives as the Potential High Energy Explosives

a.
Department of Chemistry, Tangshan Normal College, Tangshan 063000, China
b.
School of Chemical Engineering and Light Industry, Guangdong University of Technology, Guangzhou 510006, China
c.
Yangquan Municipal Key Laboratory of Quantum Manipulation, Shanxi Institute of Technology, Yangquan 045000, China

Corresponding author: Jing YANG, yjlzddove@gmail.com
Received Date: 10 June 2021
Accepted Date: 14 August 2021

Fund Project: the Foundation Project of Tangshan Normal University 2021B37the Foundation Project of Tangshan Normal University 2021B32the School Fund of Shanxi Institute of Technology 2019004the Fund of Shanxi Provincial Education Department 2019L0986

Figures(1)

To search for potential energetic materials with large energy density and acceptable thermodynamics and kinetics stability, twelve derivatives of 4-nitro-5-(5-nitro-1, 2, 4-triazol-3-yl)-2H-1, 2, 3-triazolate (named A~L) are designed and analyzed by using density functional theory (DFT) calculations at the B3LYP/6-311G** level of theory. The molecular heats of formation (HOF), electronic structures, impact sensitivity (H₅₀), oxygen balance (OB) and density (ρ) are investigated by isodesmic reaction method and physicochemical formulas. Furthermore, the detonation velocity (D) and detonation pressure (P) are calculated to study the detonation performance by Kamlet-Jacobs (K-J) equation. These results show that new molecule J (H₅₀ = 36.9 cm, ρ = 1.90 g/cm³, Q = 1912.46 cal/g, P = 37.82 GPa, D = 9.22 km/s, OB = 0.00), compound A (H₅₀ = 27.9 cm, ρ = 1.93 g/cm³, Q = 1612.93 cal/g, P = 38.90 GPa, D = 9.19 km/s) and compound H (H₅₀ = 37.3 cm, ρ = 1.97 g/cm³, Q = 1505.06 cal/g, P = 37.20 GPa, D = 9.01 km/s) present promising effects that are far better RDX and HMX as the high energy density materials. Our calculations can provide useful information for the molecular synthesis of novel high energy density materials.
- 4-nitro-5-(5-nitro-1, 2, 4-triazol-3-yl)-2H-1, 2, 3-triazolate,
- energetic materials,
- density functional theory,
- explosive
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