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1,4 - dihydro -5H-( Dinitromethylene ) - tetrazole (DNMT) and its salts Synthesis, Structure and Properties of

Author: ZuoJianZuo
Tutor: SongJiRong
School: Northwestern University
Course: Applied Chemistry
Keywords: 1,4 - dihydro -5H-( Dinitromethylene ) - tetrazole (DNMT) Crystal structure Quantified Thermal Properties Non-isothermal Decomposition power
CLC: O626.2
Type: Master's thesis
Year: 2010
Downloads: 151
Quote: 0
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Abstract


The 1 - amino-1 - hydrazino-2 ,2 - dinitroethylene (AHDNE) and potassium nitrite in acidic aqueous solution synthesis of a new energy- rich nitrogen compound 1,4 - dihydro -5H-( dinitro methylene ) - tetrazole (DNMT), and synthesized on the basis of six new DNMT salt , cultivate four kinds of single-crystal compound and a plane detector X-ray diffraction measurement of the crystal structure . Using Gaussian-03w program DNMT, (NH4) 2DNMT, KDNMT, K2DNMT four compounds were geometry optimization and frequency calculations , providing a geometry parameters , the natural atomic charges , frontier orbital energy and composition for structural analysis and theoretical explain macroscopic properties provided support and foundation. In the non-isothermal conditions, the method of using DSC-TG/DTG compound DNMT, (NH4) 2DNMT, KDNMT, CuDNMT and ZnDNMT thermal behavior . By Kissinger method , Ozawa method and the integral equation method to determine the (NH4) 2DNMT thermal decomposition of non-isothermal kinetic equation: and get the (NH4) 2DNMT at the peak temperature of the thermal decomposition reaction activation entropy (ΔS ≠), activation enthalpy (ΔH ≠), activation free energy (ΔG ≠) were 11.41 J · mol-1 · K-1, 138.8 kJ · mol-1, 136.74 kJ · mol-1, the critical temperature of thermal explosion (Tb) to 172.12 ℃. Determination of the (NH4) 2DNMT, CuDNMT and PbDNMT continuous specific heat capacity , specific heat equation and get the temperature 298.15K molar heat capacity , and on this basis , the three compounds were calculated to 298.15 K as a benchmark, in 283 ~ 353K temperature zones the thermodynamic functions ( enthalpy , entropy and Gibbs free energy ) . While taking advantage of the specific heat capacity and thermal decomposition temperature equation parameters calculated from the (NH4) 2DNMT to adiabatic explosion time 154.56 s, which can be more intuitive assessment of Energetic Materials thermal stability and security. Studied with CuDNMT and PbDNMT as double base propellant combustion catalyst and found superior to the current lead- acid copper catalyst , is expected to become a candidate for future double-base propellants catalyst .

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CLC: > Mathematical sciences and chemical > Chemistry > Organic Chemistry > Heterocyclic compounds > Containing five pairs or more different atoms of heterocyclic
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