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Theoretical studies of 1,2,4,5-tetrazine-based energetic nitrogen-rich compounds

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Abstract

Density functional theory calculations were performed to find the relationships between the structures and performance of a series of 1,2,4,5-tetrazine-based energetic derivatives. The isodesmic reaction method was employed to estimate the heats of formation (HOFs). The result shows that the azo or azoxy group is one of the most energetic functional groups known and its substitution can drastically increase HOFs of a molecule. The detonation properties were also evaluated by the Kamlet–Jacobs equations based on the theoretical densities and HOFs. Results show that NO2 group is an effective substituent for enhancing the detonation performance. There exist better correlations between OB and detonation velocities and OB and detonation pressures. The energy gaps between the HOMO and LUMO of the studied compounds are also investigated, and from the data we estimated the relative thermal stability ordering of the title compounds.

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Acknowledgments

The authors gratefully thank the National Natural Science Foundation of China (Grant 10774039) and the key project of Henan Educational Committee (No. 12A140004), Henan University of Science and Technology for Young Scholars (No.2009QN0032) for their support of this study.

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Authors and Affiliations

  1. College of Physics and Engineering, Henan University of Science and Technology, Luoyang, 471003, China

    Xiaohong Li & Rui-Zhou Zhang

  2. Luoyang Key Laboratory of Photoelectric Functional Materials, Henan University of Science and Technology, Luoyang, 471003, China

    Xiaohong Li, Rui-Zhou Zhang & Xian-Zhou Zhang

  3. College of Physics and Information Engineering, Henan Normal University, Xinxiang, 453007, China

    Xiaohong Li, Rui-Zhou Zhang & Xian-Zhou Zhang

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  1. Xiaohong Li
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  2. Rui-Zhou Zhang
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  3. Xian-Zhou Zhang
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Correspondence to Xiaohong Li.

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Li, X., Zhang, RZ. & Zhang, XZ. Theoretical studies of 1,2,4,5-tetrazine-based energetic nitrogen-rich compounds. Struct Chem 24, 393–400 (2013). https://doi.org/10.1007/s11224-012-0089-9

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  • DOI: https://doi.org/10.1007/s11224-012-0089-9

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