Theoretical Study on the Nitrogen-rich Derivatives Based on 1,2,4-Triazole and 1,2,3-Triazole Rings:

• 作 者: JIA Jing-Xian PANG Yu YANG Jing LI Min-Xian MENG Xiang-Jun GAO Xiao-Zhen LIU Li-Hua LIU Meng-Na
• 机 构: Department of Chemistry,Tangshan Normal College,Tangshan 063000,China;Yangquan Municipal Key Laborat
• 出 处: 结构化学
• 发表日期: 2021年9期
• 关键词: 4-nitro-5-(5-nitroimino-1 2 4-triazol-3-yl)-2H-1 3-triazolate high energy densit

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 (H50)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/cm3,Q =1563.04 cal/g,P =36.05 GPa,D=8.95 km/s) and H (H50 =31.9 cm,ρ =1.80 g/cm3,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.