Qiu Ling, Xiao Heming, Ju Xuehai, Gong Xuedong. Structures and Properties of Hexanitrohexaazatricyclododecane——Molecular Design of HEDM[J]. Chinese Journal of Chemical Physics , 2005, 18(4): 541-546. doi: 10.1088/1674-0068/18/4/541-546
Citation: Qiu Ling, Xiao Heming, Ju Xuehai, Gong Xuedong. Structures and Properties of Hexanitrohexaazatricyclododecane——Molecular Design of HEDM[J]. Chinese Journal of Chemical Physics , 2005, 18(4): 541-546. doi: 10.1088/1674-0068/18/4/541-546

Structures and Properties of Hexanitrohexaazatricyclododecane——Molecular Design of HEDM

doi: 10.1088/1674-0068/18/4/541-546
Funds:  Project supported by the fundamental research foundation of National Defence Science and Industry Committee of China.
  • Received Date: 2004-06-25
  • The compound Hexanitrohexaazatricyclododecane was designed and calculated by using the density functional theory method at the B3LYP/6-31G level. According to the calculated results, there are two optimized conformational structures, boat (α) and chair (β). It is found that the former is more stable based on the analysis of total energies, frontier molecular orbital energies and Mulliken populations. The IR spectra were obtained and assigned by means of normal-mode analyses. Thermodynamic properties at 200-800 K were provided using the statistical thermodynamics method. Finally, the detonation velocity and detonation pressure were predicted by Kamlet formula based on the calculated theory density and heat of formation. The predicted detonation velocity and detonation pressure of α conformer are 9.46 km/s and 41.74 GPa, while those of β are 9.34 km/s and 40.02 GPa, respectively.
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Structures and Properties of Hexanitrohexaazatricyclododecane——Molecular Design of HEDM

doi: 10.1088/1674-0068/18/4/541-546
Funds:  Project supported by the fundamental research foundation of National Defence Science and Industry Committee of China.

Abstract: The compound Hexanitrohexaazatricyclododecane was designed and calculated by using the density functional theory method at the B3LYP/6-31G level. According to the calculated results, there are two optimized conformational structures, boat (α) and chair (β). It is found that the former is more stable based on the analysis of total energies, frontier molecular orbital energies and Mulliken populations. The IR spectra were obtained and assigned by means of normal-mode analyses. Thermodynamic properties at 200-800 K were provided using the statistical thermodynamics method. Finally, the detonation velocity and detonation pressure were predicted by Kamlet formula based on the calculated theory density and heat of formation. The predicted detonation velocity and detonation pressure of α conformer are 9.46 km/s and 41.74 GPa, while those of β are 9.34 km/s and 40.02 GPa, respectively.

Qiu Ling, Xiao Heming, Ju Xuehai, Gong Xuedong. Structures and Properties of Hexanitrohexaazatricyclododecane——Molecular Design of HEDM[J]. Chinese Journal of Chemical Physics , 2005, 18(4): 541-546. doi: 10.1088/1674-0068/18/4/541-546
Citation: Qiu Ling, Xiao Heming, Ju Xuehai, Gong Xuedong. Structures and Properties of Hexanitrohexaazatricyclododecane——Molecular Design of HEDM[J]. Chinese Journal of Chemical Physics , 2005, 18(4): 541-546. doi: 10.1088/1674-0068/18/4/541-546

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