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Citation: JIANG Fu-Ling, ZHAI Gao-Hong, DING Li, YUE Ke-Fen, LIU Ni, SHI Qi-Zhen, WEN Zhen-Yi. Effects of NO₂, OH and OH^- on the Initial Pyrolysis of β-Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine[J]. Acta Physico-Chimica Sinica, ;2010, 26(02): 409-414. doi: 10.3866/PKU.WHXB20100128 shu

Effects of NO₂, OH and OH^- on the Initial Pyrolysis of β-Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine

1.
Key Laboratory of Synthetic and Natural Functional Molecular Chemistry of Ministry of Education, Xi'an 710069, P. R. China; Shaanxi Key Laboratory of Phsico-Inorganic Chemistry, College of Chemistry and Materials Science, Northwest University, Xi'an 710069, P. R. China; Xi'an Modern Chemistry Research Institute, Xi'an 710065, P. R. China

Received Date: 12 June 2009
Available Online: 2 December 2009

The structures of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (β-HMX) and its complexes with the pyrolysis products (NO2, OH, OH-) of ammonium perchlorate (AP) were optimized at the B3LYP/6-31g(d) level of density functional theory (DFT). We obtained bond dissociation energies for N—NO2 in β-HMX and its complexes. We found that the geometrical configurations of HMX in the complexes with NO2 and OH were similar to the β-HMX structure but that the intrinsic symmetry decreases. The configurations of the OH- complexes are different and the original Ci symmetry is lost. Results further indicate that NO2 can easily capture a H from methylene on the HMX ring, which changes the initial pyrolysis channel of HMX. The influence of OH is negligible. The N—NO2 bond dissociation energies of OH- complexes decrease by about 200 kJ·mol-1 in comparison with that of β-HMX, which indicates that OH- can clearly promote the initial pyrolysis of β-HMX. The existence of NO2 and OH- can decrease the decomposition temperature of HMX greatly.
- Density functional theory,
- HMX,
- Ammoniumperchlorate,
- Pyrolysis,
- Bond dissociation energy
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沈阳化工大学材料科学与工程学院沈阳 110142

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Effects of NO2, OH and OH- on the Initial Pyrolysis of β-Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine

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通讯作者: 陈斌, bchen63@163.com

Effects of NO₂, OH and OH^- on the Initial Pyrolysis of β-Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine