Experimental and theoretical studying the thermolysis of nitrate |
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| Authors: | X L Zeng W H Chen J C Liu J L Kan |
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| Institution: | (1) School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, P. R. China;(2) Department of Chemistry, Huainan Normal College, 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. |
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| Keywords: | density functional theory (DFT) nitrate potential energy surface (PES) thermolysis unimolecular homolytical dissociation |
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