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DNPP (3,6 - dinitro-pyrazolo [4,3-c] pyrazole), is a novel heterocyclic energetic materials, but also the synthesis of LLM-119 (1,4 - diamino-3, 6 - dinitro-pyrazolo [4,3-c] pyrazole) key intermediate. The paper selected acetylacetone and hydrazine hydrate as starting materials, by cyclization, reduction, diazotization, double construction, nitration, oxidation, oximation, decarboxylation reaction is first prepared nitration of 3,6 - dinitro-pyrazolo [4 ,3-c] pyrazole (DNPP), DNPP entire yield of 13.3%, purified by elemental analysis, NMR, IR were identified and characterized. Papers obtained by theoretical calculation DNPP detonation performance, DNPP heat of formation of 359.1kJ/mol, detonation velocity of 8.20km / s, burst pressure of 30.0Gpa, C-NO2 bond dissociation energy is 290.5 kJ / mol. This paper examines the key diazotization, bicyclic build and decarboxylation nitrification. Diazotization emphasis on the amount of acid, nitrous acid concentration and reaction temperature three factors was diazotized than optimal conditions: reaction feed molar ratio of n (sodium nitrite): n (4 - amino-3 ,5 - two methylpyrazole) = 1.1:1, the amount of acid n (acetic acid): n (4 - amino-3 ,5 - dimethylpyrazole) = 3:1, the reaction temperature at 0 ℃ ~ 5 ℃, the yield highest; bicyclic build of catalyst dosage and reaction solvent on the yield of species, get better synthesis conditions: ethyl acetate as the solvent, the reaction molar feed ratio n (4 - diazo-3 ,5 - two methylpyrazole): n (acetic acid) = 4:1, to obtain a better yield of 78.8%. Decarboxylation nitration investigated nitrating agent types and post-processing method, fuming nitric acid as nitrating agent, the yield was 68.1%. Paper pot synthesized using intermediate 4 - Amino-3, 5 - dimethylpyrazole, improved synthesis process, the yield increased by 12.9% compared to the literature, and the process of reducing the use of mixed acid and iron, reduced the waste emissions. In this thesis, a strong amination agent 1,1,1 - trimethyl iodide hydrazine (TMHI), 4 - amino-1 ,2,4 - triazole (ATA) and NH2-O-SO2OH in different alkaline environments and different reaction time on DNPP nucleophilic substitution of VNS amination preliminary exploration, and the theory of VNS amination product of new heterocyclic energetic material 1,4 - diamino-3 ,6 - two Nitropyrazole azole [4,3-c] pyrazole (LLM-119) for calculation of quantum theory. Papers obtained by theoretical calculation of detonation properties LLM-119, LLM-119 heat of formation of 592.8k/mol, detonation velocity of 8.39km / s, burst pressure of 30.9Gpa, N-NH2 bond dissociation energy is 275.5kJ / mol, C-NO2 bond dissociation energy is 286.0kJ/mol.
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