Theoretical Study on the Nitrogen-rich Derivatives Based on 1,2,4-Triazole and 1,2,3-Triazole Rings:an Extended Family of Power Performance Energetic Materials  

作　　者：JIA Jing-Xian PANG Yu YANG Jing LI Min-Xian MENG Xiang-Jun GAO Xiao-Zhen LIU Li-Hua LRJ Meng-Na 贾静娴;庞雨;杨静;李敏贤;孟祥军;高小珍;刘立华;刘梦娜(Department of Chemistry,Tangshan Normal College,Tangshan 063000,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]Yangquan Municipal Key Laboratory of Quantum Manipulation,Shanxi Institute of Technology,Yangquan 045000,China

出　　处：《Chinese Journal of Structural Chemistry》2021年第9期1113-1121,1107,共10页结构化学（英文）

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

摘　　要：The geometric and electronic structures of the derivatives of 4-nitro-5-(5-nitroimino-1,2,4-triazol-3-yl)-2H-1,2,3-triazolate(named A~J)are explored employing density functional theory(DFT)calculations at the B3LYP/6-311G^(**)level of theory.Based on the optimized molecular structures,the heats of formation(HOF)are obtained,and the electronic properties,density and molecular sensitivity by characteristic heights(H_(50))are discussed.Besides,the detonation performances(detonation velocity,detonation pressure)are estimated via Kamlet-Jacobs(K-J)formula.Compounds B(H50=29.4 cm,ρ=1.91 g/cm^(3),Q=1563.04 cal/g,P=36.05 GPa,D=8.95 km/s)and H(H_(50)=31.9 cm,ρ=1.80 g/cm^(3),Q=1610.09 cal/g,P=37.31 GPa,D=9.12 km/s)have positive HOFs and remarkable insensitivity and good detonation performance,strongly suggesting them as the acceptable new-type explosive.The initiating power surpasses conventional primary explosives,such as HMX.The outstanding detonation power of compounds B and H contributes to its future prospects as a promising green primary explosive.

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

分 类 号：O626.26[理学—有机化学]