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  • 1 Nanjing University of Science and Technology School of Chemical Engineering Nanjing 210094 P. R. China
  • 2 Huainan Normal College Department of Chemistry Huainan 232001 PR. China
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Abstract  

This paper presents calorimeter measurement for the thermal decomposition of n-propyl nitrate (NPN), isopropyl nitrate (IPN) and 2-ethylhexyl nitrate (EHN). Similar experimental results of triethylene glycol dinitrate (tri-EGDN) and tetraethylene glycol dinitrate (tetra-EGDN) are included for comparison. The potential energy surfaces (PESs) along O-NO2 bond stretch are investigated using the DFT (B3P86, B3PW91 and B3LYP), ab initio Hartree-Fock and PM3 methods. The good coincidence of experimental with theoretical results indicates that initial stage in the thermal decomposition of five nitrates is only unimolecular homolytical dissociation of the O-NO2 bonds and the activation energies of thermolysis by DSC correspond to the energies of O-NO2 bond scission of nitrates.