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Citation: WANG Feng-Wu, ZENG Xiu-Lin, FANG Wen-Yan, LI Fen. Thermal Decomposition Characteristics of Nitrates[J]. Chinese Journal of Applied Chemistry, ;2010, 27(3): 308-312. doi: 10.3724/SP.J.1095.2010.90163 shu

Thermal Decomposition Characteristics of Nitrates

Department of Chemistry, Huainan Normal University, Huainan 232001

Received Date: 6 March 2009
Revised Date: 19 May 2009

At B3LYP/6-31G^* and MP2/6-31G^* levels,the bond dissociation energies(BDEs) of O-NO₂ bond in four nitrates such as n-propyl nitrate(NPN),isopropyl nitrate(IPN),2-ethylhexyl nitrate(EHN),and tri-ethylene glycol dinitrate(Tri-EGDN) were calculated.The thermal decomposition characteristics of NPN,IPN,EHN,and Tri-EGDN were investigated by means of ambient-pressure DSC and high-pressure DSC.Kinetic parameters of thermal decomposition were obtained.The results show that the thermal decomposition of four nitrates under ambient-pressure occurred in gas phase.When the pressure increased up to 2 MPa,their decomposition processes occurred in liquid phase.According to the fact that the calculated results of O-NO₂ BDEs of the four nitrates are in good agreement with the experimental results of apparent activation energies obtained from DSC,we deduce that the thermolysis of the four nitrates is only unimolecular homolytic cleavage of the O-NO₂ bonds.
- nitrates,
- density functional theory(DFT),
- bond dissociation energy(BDE),
- high-pressure DSC,
- thermal decomposition,
- activation energy
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