Study On The Design And Synthesis Of Several Fluorine-Containing Energetic Compounds

High energetic compounds containing fluorine is an important kind of explosives,Designing and synthesizing new fluorine-containing energetic compounds has profound significance for equilibrium the energy and sensitivity and improving the energy of traditional energetic compounds that contains C?H?O?N.In this paper,some new energetic compounds containing fluorine were designed and synthesized,and their properties were tested.Subsequently,the properties of these compounds were tested.The main contents are as follows:?1?Starting with the construction of molecular modules,six energetic molecular structures were designed with benzene ring,triazole ring as the main structural units and–NH₂,-NO₂,-NHNO₂,-N_3,-ONO₂ as the main energetic functional group.-OCF₃,-CHF₂ is the fluorine-containing functional group.The density was calculated which studied at the level of 6-31+G**based on B3LYP method of density functional theory,the appropriate isodesmic reactions were designed to calculate the enthalpy of formation,The detonation performance parameters were predicted by Kamelet-Jacobs formula.The electrostatic potential distribution was calculated by Multiwfn program and predict its sensitivity.The dissociation energy of bond(E_BDE)that the lowest bond order was be calculated and the thermal stability of energetic compounds was be analyzed.According to the predicted results of these compounds,2,4,6-trinitro-5-?trifluoromethoxy?benzene-1,3-diamine,3,5-dinitro-1-difluoromethyltriazole were selected to synthesis.?2?1,3-dibromo-2,4,6-trinitro-5-?trifluoromethoxy?benzene was synthetized from 1,3-dibromo-5-?trifluoromethoxy?benzene through first-order nitration and second-order nitration.Formamide as a reaction solvent,2,4,6-trinitro-3,5-dibromotrifluoromethoxybenzene is reacted with ammonia gas under normal pressure to obtain 2,4,6-trinitro-5-?trifluoromethoxy?benzene-1,3-diamine.And all compounds were confirmed by infrared?FT-IR?,nuclear magnetic resonance(¹H NMR,¹³C NMR).Then optimized the synthesis conditions for every step.The thermal properties of the target product were tested by DSC.And the thermal decomposition temperature was 326°C,the impact sensitivity is 123.79cm.?3?1-difluoromethyl-3,5-dinitrotriazole was synthesized from dicyandiamide and hydra-zine dihydrochloride by condensation,cyclization,rearrangement and diazotization.Effect of different drop acceleration of sulfuric acid solution of DAT on the synthesis yield of DNT.,and effect of different reaction conditions on the product was studied,The structure of1-difluoromethyl-3,5-dinitrotriazole was analyzed by FT-IR spectra,TG-DTA,elemental analysis,¹H NMR,¹³C NMR,etc,and the problems in the experiment were discussed.