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  

作　　者：YANG Jing PANG Yu LI Min-Xian YANG Ge-Fei JIA Jing-Xian MENG Xiang-Jun LIU Li-Hua YANG Xiao-Chun GAO Xiao-Zhen 杨静;庞雨;李敏贤;杨格非;贾静娴;孟祥军;刘立华;杨笑春;高小珍(Department of Chemistry,Tangshan Normal College,Tangshan 063000,China;School of Chemical Engineering and Light Industry,Guangdong University of Technology,Guangzhou 510006,China;Yangquan Municipal Key Laboratory of Quantum Manipulation,Shanxi Institute of Technology,Yangquan 045000,China)

机构地区：[1]Department of Chemistry,Tangshan Normal College,Tangshan 063000,China [2]School of Chemical Engineering and Light Industry,Guangdong University of Technology,Guangzhou 510006,China [3]Yangquan Municipal Key Laboratory of Quantum Manipulation,Shanxi Institute of Technology,Yangquan 045000,China

出　　处：《Chinese Journal of Structural Chemistry》2022年第2期123-131,I0011,共10页结构化学（英文）

基　　金：Supported by theof Tangshan Normal University(2021B37and 2021B32);the School Fund of Shanxi Institute of Technology(2019004);the Fund of Shanxi Provincial Education Department(2019L0986)。

摘　　要：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(H_(50)),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(H_(50)=36.9 cm,ρ=1.90g/cm^(3),Q=1912.46 cal/g,P=37.82 GPa,D=9.22 km/s,OB=0.00),compound A(H_(50)=27.9 cm,ρ=1.93 g/cm^(3),Q=1612.93 cal/g,P=38.90 GPa,D=9.19 km/s)and compound H(H_(50)=37.3 cm,ρ=1.97 g/cm^(3),Q=1505.06cal/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.

关 键 词：4-nitro-5-(5-nitro-1 2 4-triazol-3-yl)-2H-1 2 3-triazolate energetic materials density functional theory explosive 

分 类 号：O62[理学—有机化学]