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DNAZ containing salts and derivatives synthesis, structure, thermal behavior , non- isothermal decomposition kinetics and theoretical studies

Author: GuanYuLei
Tutor: SongJiRong
School: Northwestern University
Course: Industrial Catalysis
Keywords: DNAZ Single crystal structure Theoretical calculation Thermal decomposition behavior Non-isothermal decomposition kinetics Adiabatic time-to-explosion
CLC: O621.2
Type: Master's thesis
Year: 2009
Downloads: 70
Quote: 1
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Abstract


Multi-nitroazetidines are one of the important new high density energetic materials because of its high strain energy associated with their four-member ring. So it is important to study the synthesis and properties of multi-nitroazetidines for the theoretical study and military applications.Six energetic salts and two energetic derivatives of DNAZ were synthesized by some improvement on patent methods, and the eight compounds were characterized by elemental analysis, IR and NMR. The single crystals of four compounds were obtained by slow evaporation of a solvent at room temperature and their crystal structures were determined by a four-circle X-ray diffractometer. The four compounds are: DNAZ·HClO4, DNAZ·BHA, （DNAZ-CO）2 and N-Benzoyl-DNAZ.The molecular geometries and electronics structures of four compounds including DNAZ·HClO4, DNAZ·BHA, （DNAZ-CO）2 and N-Benzoyl-DNAZ were optimized with Density-Functional Theory （DFT） method of Amsterdam Density Functional （ADF）. Additionally, Mayer bond orders, Hirshfeld charges of atoms, frontier orbital energy were calculated and the relationship with the stability of the compound was discussed.The DSC, TG/DTG techniques were used to study the thermal behavior of BDNAZ·HClO4, DNAZ·HNO3, DNAZ·HClO4, DNAZ·3,5-DBNA, （DNAZ·HOOC）2, DNAZ·BHA, （DNAZ-CO）2 and N-Benzoyl-DNAZ under a non-isothermal condition. The Kissinger method, Ozawa method, the differential method and the integral method were carried out to determine the kinetic parameters, the apparent activation energy （E） and the pre-exponential （A） of （DNAZ·HOOC）2 and DNAZ·HClO4 in the exothermic processes. The thermal decomposition mechanism function were got and the value (Tpdo) of the peak temperature （Tp） corresponding toβ→0, the critical temperature of thermal explosion （7b）, the entropy of activation （△S≠） enthalpy of activation （△H ≠） and Gibbs free energy of activation （△G≠） were obtained. The temperature-resistant regularity of the compounds was also discussed.The specific heat capacity of BDNAZ·HClO4, DNAZ·HNO3, DNAZ·HClO4, DNAZ·3,5-DBNA, （DNAZ·HOOC）2, （DNAZ-CO）2 and N-Benzoyl-DNAZ were determined with continuous Cp mode of mircocalorimeter （Micro-DSCⅢ）. Using the determined relationship between Cp and thermodynamic temperature T, enthalpy, entropy and Gibbs free energy of compounds in the range from 283 K to 353 K, relative to the standard temperature 298.15 K, were calculated by the relationship between specific heat capacity and thermodynamic functions. Using the relationship between Cp and T and the thermal decomposition parameters, adiabatic time-to-explosion of （DNAZ·HOOC）2 and DNAZ·HClO4 were obtained.

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CLC: > Mathematical sciences and chemical > Chemistry > Organic Chemistry > Organic Chemistry general issues > Properties of organic compounds
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