Acta Phys. -Chim. Sin. ›› 2007, Vol. 23 ›› Issue (10): 1560-1564.doi: 10.3866/PKU.WHXB20071013

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Effect of H+ and NH+4 on the N—NO2 Bond Dissociation Energy of HMX

WANG Luo-Xin; LIU Yong; TUO Xin-Lin; LI Song-Nian; WANG Xiao-Gong   

  1. Institute of Polymer Science and Engineering, Department of Chemical Engineering, Tsinghua University, Beijing 100084, P. R. China
  • Received:2007-05-11 Revised:2007-05-29 Published:2007-10-01
  • Contact: TUO Xin-Lin

Abstract: The structure of β-HMX and several complexes with H+ or NH+4 were optimized using the density functiona theory(DFT)at the B3P86/6-31G** level. Meanwhile, the bond dissociation energies of the weakest N—NO2 for β-HMX and the complexes were obtained by the same calculation method. It was found that the geometrical configuration of the HMX in the complexes differed significantly from that of β-HMX. On the other hand, one of the N—NO2 bonds of HMX was activated due to the combination of H+ with HMX, but this activation was unobvious for the complexes with NH+4 . The N—NO2 bond dissociation energies of two complexes with H+ decreased about 20 and 82 kJ·mol-1, respectively, in comparison with that of β-HMX. However, the N—NO2 bond dissociation energy for the complex with NH+4 decreased only about 8 kJ·mol-1. It indicated that the H+ could promote the initial thermal decomposition of N—NO2 bond of β-HMX, but this initial decomposition was slightly influenced by NH+4.

Key words: HMX, Bond dissociation energy, Thermal decomposition, DFT


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