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Theoretical design of new insensitive high energy metal complexes based on the double fused-ring insensitive ligands strategy

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Abstract

Context

In this work, 24 new nitrogen-rich fused-ring energetic metal complexes were designed based on the double fused-ring insensitive ligands strategy. First, 7-nitro-3-(1H-tetrazol-5-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-amine and 6-amino-3-(4H,8H-bis([1,2,5]oxadiazolo)[3,4-b:3′,4′-e]pyrazin-4-yl)-1,2,4,5-tetrazine-1,5-dioxide were linked together by coordinating with metals cobalt and copper. Then, three energetic groups (NH2, NO2, and C(NO2)3) were introduced into the system to modify the structure and adjust the performance. Then, their structures and properties were investigated theoretically; the effects of different metals and small energetic groups were studied also. Finally, 9 compounds which have both higher energy and lower sensitivity than the famous high energy compound compound 1,3,5,7-tetranitro-1,3,5,7-tetrazocine were selected out. In addition, it was found that copper, NO2, and C(NO2)3 could increase the energy while cobalt and NH2 would be helpful for reducing the sensitivity.

Methods

Calculations were performed at the TPSS/6-31G(d) level by using the Gaussian 09 software.

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Data availability

The data that support the findings of this study are available from the corresponding author upon reasonable request.

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Funding

The present work was supported by the National Natural Science Foundation of China (51802156), Natural Science Foundation of Jiangsu (BK20170761, BK20181302), Postdoctoral Research Funding Program of Jiangsu (2021K192B), and Outstanding Scientific and Technological Innovation Team in Colleges and Universities of Jiangsu Province.

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Authors and Affiliations

  1. Jiangsu Key Laboratory of Advanced Structural Materials and Application Technology, School of Materials Science and Engineering, Nanjing Institute of Technology, 1 Hongjing Road, Nanjing, 211167, China

    Qiong Wu, Gaojie Yan & Yunping Zhou

  2. Nanjing University of Science and Technology, Nanjing, 210094, China

    Qiong Wu, Linghua Tan & Weihua Zhu

  3. National Special Superfine Powder Engineering Research Center, Nanjing, 210014, China

    Qiong Wu & Linghua Tan

Authors
  1. Qiong Wu
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  2. Gaojie Yan
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  3. Linghua Tan
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  4. Weihua Zhu
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  5. Yunping Zhou
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Contributions

Qiong Wu (design, data acquisition, analysis and draft of manuscript), Gaojie Yan (calculation, data acquisition), Linghua Tan (review, analysis, funding), Weihua Zhu (supervision, analysis, funding), and Yunping Zhou (revision, data processing).

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Correspondence to Qiong Wu.

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Wu, Q., Yan, G., Tan, L. et al. Theoretical design of new insensitive high energy metal complexes based on the double fused-ring insensitive ligands strategy. J Mol Model 29, 84 (2023). https://doi.org/10.1007/s00894-023-05478-8

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