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Chinese Journal of High Pressure Physics  > 2005  >  19(2): 189-192 .
ZHANG Fang-Pei, CHENG Xin-Lu, LIU Zi-Jiang, HU Dong, LIU Yong-Gang. Density Functional Studies on the Bond Dissociation Energy and Pyrolysis Mechanism of Propyl Nitrate[J]. Chinese Journal of High Pressure Physics, 2005, 19(2): 189-192 . doi: 10.11858/gywlxb.2005.02.016
Citation: ZHANG Fang-Pei, CHENG Xin-Lu, LIU Zi-Jiang, HU Dong, LIU Yong-Gang. Density Functional Studies on the Bond Dissociation Energy and Pyrolysis Mechanism of Propyl Nitrate[J]. Chinese Journal of High Pressure Physics, 2005, 19(2): 189-192 . doi: 10.11858/gywlxb.2005.02.016
shu

Density Functional Studies on the Bond Dissociation Energy and Pyrolysis Mechanism of Propyl Nitrate

doi: 10.11858/gywlxb.2005.02.016
  • 1.

    Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;

  • 2.

    Institute of Applied Physics, Sichuan University, Chengdu 610065, China

More Information
  • Corresponding author: CHENG Xin-Lu
  • Received Date: 16 Jan 2004
  • Rev Recd Date: 30 Mar 2004
  • Publish Date: 05 Jun 2005
    Abstract
  • The geometry of propyl nitrate was fully optimized using the B3LYP method of density functional theory (DFT) and the standard 6-31G* basis set. The bond dissociation energy of propyl nitrate was calculated. Calculations show that the weakest bond is ONO2 and the less weak bond is CO. The pyrolysis mechanism of propyl nitrate was also discussed, and the products after the cleavage of ONO2 as well as CO had been predicted. In addition, the heat of formation was calculated by ab initio, semi-empirical, and density functional methods, and the result of PM3 is in agreement with the experimental data.

     

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