Theoretical study of the heats of formation, detonation properties, and bond dissociation energies of substituted bis-1,2,4-triazole compounds

  • Fang Bao
  • Gongzheng Zhang
  • Shaohua Jin
  • Yuping Zhang
  • Qinghai Shu
  • Lijie Li
Original Paper


The heats of formation (HOFs), detonation properties, and bond dissociation energies (BDEs) of a series of energetic bis-1,2,4-trizaole compounds with different substituents were studied using density functional theory at the 6–311 + G(2df, 2p) level. The HOF results indicated that the presence of the substituents –NH2, –NO2, –NHNO2, and –N3 markedly increases the HOFs of bis-1,2,4-trizaole compounds. The calculated detonation velocities and detonation pressures indicated that the presence of the substituents –NH2, –NO2, –NHNO2, –CH(NO2)2, and –OH strongly enhances the detonation properties of bis-1,2,4-trizaole compounds. The BDEs results indicated that the presence of the substituents –H, –NH2, and –OH substituent groups greatly improves the thermal stabilities of bis-1,2,4-trizaole compounds. Based on its detonation properties and BDEs, one of the bis-1,2,4-trizaole compounds (B6) is a potential alternative explosive to 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX).


Bis-1,2,4-triazole compounds Heats of formation Detonation properties Bond dissociation energies Density functional theory 


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  • Fang Bao
    • 1
  • Gongzheng Zhang
    • 1
  • Shaohua Jin
    • 2
  • Yuping Zhang
    • 3
  • Qinghai Shu
    • 2
  • Lijie Li
    • 2
  1. 1.School of Chemistry and Chemical EngineeringBeijing Institute of TechnologyBeijingChina
  2. 2.School of Materials Science and EngineeringBeijing Institute of TechnologyBeijingChina
  3. 3.Petroleum DepartmentChengde Petroleum CollegeChengdeChina

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