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The search for new powerful energetic transition metal complexes based on 3,3′-dinitro-5,5′-bis-1,2,4-triazole-1,1′-diolate anion: a DFT study

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Abstract

In this study, employing a new high oxygen balance energetic 3,3′-dinitro-5,5′-bis-1,2,4-triazole-1,1′-diolate anion (DNBTDO) as the bidentate ligand, NH3 and NH2NO2 as short energetic ligands, and Cu/Ni as the metal atoms, two series of novel energetic metal complexes were computationally designed. Their structures and properties were studied by density functional theory, electrostatic potential data, and molecular mechanics methods. The results showed that the designed metal complexes have high detonation performance and acceptable sensitivity: Cu/Ni(DNBTDO)(NH2NO2)2 (A3/B3) have better detonation properties and lower sensitivity than the most powerful CHNO explosive hexanitrohexaazaisowurtzitane, Cu/Ni(DNBTDO)(NH3)(NH2NO2) (A2/B2) have comparable energetic performance and sensitivity with 1,3,5,7-tetranitro-1,3,5,7-tetrazocane, Ni(DNBTDO)(NH3)2 (B1) has comparative energy level and sensitivity with 1,3,5-trinitro-1,3,5-triazinane. These five energetic metal complexes may be attractive to energetic materials researchers. Besides, both the energetic ligands and metal atoms could have a great influence on the structures, heats of formation, detonation properties, and stability of energetic metal complexes, and the effects are coupled with each other. This study may be helpful in the search for and development of new improved energetic materials.

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Acknowledgements

The present work was supported by the Natural Science Foundation of Nanjing Institute of Technology (YKJ201507, CKJA201603), the National Natural Science Foundation of China (NSFC21603102), Natural Science Foundation of Jiangsu (BK20170761) and Outstanding Scientific and Technological Innovation Team in Colleges and Universities of Jiangsu Province.

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Authors and Affiliations

  1. School of Materials Science and Engineering, Nanjing Institute of Technology, 1 Hongjing Road, Nanjing, 211167, China

    Qiong Wu, Bo Kou, Zewu Zhang & Zusheng Hang

  2. Jiangsu Key Laboratory of Advanced Structural Materials and Application Technology, 1 Hongjing Road, Nanjing, 211167, China

    Qiong Wu, Bo Kou, Zewu Zhang & Zusheng Hang

  3. Institute for Computation in Molecular and Materials Science and Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094, China

    Weihua Zhu

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  1. Qiong Wu
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  2. Bo Kou
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  3. Zewu Zhang
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  4. Zusheng Hang
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  5. Weihua Zhu
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Correspondence to Qiong Wu.

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Wu, Q., Kou, B., Zhang, Z. et al. The search for new powerful energetic transition metal complexes based on 3,3′-dinitro-5,5′-bis-1,2,4-triazole-1,1′-diolate anion: a DFT study. J Mol Model 23, 254 (2017). https://doi.org/10.1007/s00894-017-3425-6

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  • DOI: https://doi.org/10.1007/s00894-017-3425-6

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