CHINESE JOURNAL OF ENERGETIC MATERIALS
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Theoretical Study on the Structure and Performance of High-energy Triazole-based Copper Complexes Cu(DNABT)(NH3)2-x(NH2NO2)x
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1.School of Materials Science and Engineering, Nanjing Institute of Technology,Nanjing 211167,China;2.Jiangsu Key Laboratory of Advanced Structural Materials and Application Technology, Nanjing 211167,China;3.School of Chemical Engineering of Nanjing University of Science and Technology,Nanjing 210094, China

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    Abstract:

    Three new nitrogen-rich energetic complexes Cu(DNABT)(NH3)2-x(NH2NO2)x(x=0,1,2) were designed by incorporating N,N′-dinitroamino-bi(1,2,4-triazole) (DNABT) with copper, ammonia and nitramine. Their molecular, electronic and crystal structures, heat of formation, density, detonation performance and sensitivity were studied theoretically. The results show that the Cu and DNABT linked coordination bond is weaker than other bonds which possibly trigger the decomposition. The number of ammonia and nitramine ligands have a significant different effect on the structure and properties of the designed complex. All designed complexes possess high density (2.07-2.13 g·cm-3), good energetic performance (detonation velocity: 8.44-9.12 km·s-1, detonation pressure: 34.2-40.0 GPa) and acceptable sensitivity (7-22 cm), especially for the complex with x=1, whose energy is higher than RDXand similar sensitivity to RDX, being a potential high energy density compound.

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吴琼,颜高杰,李启迪,等.高能三唑铜配合物Cu(DNABT)(NH3)2-x(NH2NO2)x的结构和性能理论研究[J].含能材料,2020,28(2):112-117.
WU Qiong, YAN Gao-jie, LI Qi-di, et al. Theoretical Study on the Structure and Performance of High-energy Triazole-based Copper Complexes Cu(DNABT)(NH3)2-x(NH2NO2)x[J]. Chinese Journal of Energetic Materials,2020,28(2):112-117.

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History
  • Received:October 15,2018
  • Revised:July 11,2019
  • Adopted:May 06,2019
  • Online: July 08,2019
  • Published: February 25,2020