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Structure and Properties of Furazano[3,4-e]-1,2,3,4-tetrazine-1,3-dioxide
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College of Chemistry,Sichuan University,College of Chemistry,Sichuan University,Institute of Chemical Materials,CAEP,Institute of Chemical Materials,CAEP,College of Chemistry,Sichuan University

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    Abstract:

    Furazano[3, 4-e]-1, 2, 3, 4-tetrazine-1, 3-dioxide(FTDO) was investigated by theoretical methods. Its optimized geometry structure, IR spectrum, and heat of formation were calculated using density functional theory with B3LYP/6-31+G(d, p) level and G2 method. The density and oxygen balance of FTDO were also estimated theoretically. The density is 1.860 g·cm-3, oxygen balance is -10.25%. The heat of formation of FTDO is 661.0 kJ·mol-1. The explosion parameters of FTDO were calculated and compared with that of HMX. The specific volume of explosion, detonation velocity, and detonation pressure of FTDO are 718 L·kg-1, 9493 m·s-1, and 40.76 GPa respectively. Except for the density and specific volume of explosion, all of other properties of FTDO are better than those of HMX.

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何玲,董琳琳,张光全,等.呋咱并[3,4-e]-1,2,3,4-四嗪-1,3-二氧化物(FTDO)分子结构及性质的理论研究[J].含能材料,2012,20(6):693-696.
HE Ling, DONG Lin-lin, ZHANG Guang-quan, et al. Structure and Properties of Furazano[3,4-e]-1,2,3,4-tetrazine-1,3-dioxide[J]. Chinese Journal of Energetic Materials,2012,20(6):693-696.

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History
  • Received:September 07,2012
  • Revised:October 25,2012
  • Adopted:November 02,2012
  • Online: December 25,2012
  • Published: