The Synthesis And Physicochemical Properties Study Of The Triazolone Energetic Compounds

This paper will be aimed to research the high energy and insensitive green energetic materials,containing the triazolone energy ligands:1,2,4-triazole-5-one(H2TO),N,N’-azo-1,2,4-triazole-5-one(H2ZTO)and the nitryl carboxylic acids auxiliary ligand:3,5-dinitrobenzoic acid(HDNBA),3,5-dinitrosalicylic acid(H2DNS),and transition metal ions Cu(Ⅱ),Co(Ⅱ),Ag(Ⅰ)to assemble coordination,seven unreported energetic compounds were synthesized by the solvent evaporation and hydrothermal/solvothermal methods.In addition,its structure and the physicochemical properties were studied.The main contents and conclusions for this paper are as follows.(1)The structures of seven compounds are analyzed using the instruments including elemental analyzer,infrared spectrometer,X-ray single crystal diffraction and X-ray powder diffraction.The results show that the triazolone ligands and the nitryl carboxylic acids ligands are exhibiting diverse coordination models,while there are abundant hydrogen bonding interactions in the compounds 1-6 to make the structures more dense and stable.(2)The thermal decomposition behavior of the target compounds characterized using the TG-DSC method.The results reveal that all the compounds have an edge for thermal stability,and each decomposition temperature is higher than explosive RDX(decomposition temperature is 210 ℃).It is noteworthy that the decomposition temperature of 3 is up to 358 ℃.The methods,Kissinger and Ozawa-Doyle,were utilized to research non-isothermal kinetics for the decomposition processes of whole compounds,and calculate the apparent activation energy and pre-exponential factor accordingly.It reveals that 5 and 6 can easily induce decompose at high temperature.(3)The heat of explosion(△Hdet),detonation velocity(D)and detonation pressure(P)of the compounds 1-7 were estimated using density functional theory,and the range is 0.786-3.911 kcal·g-1,7.269-9.991 km·s-1,23.509-52.331 GPa respectively.Besides,the results of sensitivity test show that the compounds 1-7 were insensitive under impact and friction.In the target compounds 1-7,4 shows a better comprehensive physicochemical properties(N-O%= 53.79,p = 2.397 g·cm-3,Ω%=-31.41,△Hdet = 2.160 kcal·g-1,D =9.594 km· s-1,P= 47.674 GPa,IS>40 J).Furthermore,AP and RDX thermal decomposition temperature have been advanced 16-45 ℃ and 4-29 ℃ respectively,due to participation of compounds 1-7 via the analysis of the DSC curve.The compound 4 could better to catalyze AP,meanwhile,1 and 2 are more apparent to catalyze RDX,which possess potential as high energy combustion catalyst.