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Theoretical studies on the structure, thermochemical and detonation properties of amino and nitroso substituted 1,2,4-triazol-5-one-N-oxides

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Abstract

DFT calculations at the B3LYP/aug-cc-pVDZ level have been carried out to explore the structure, stability, electron density, heat of formation, detonation velocity and detonation pressure of substituted amino- and nitroso-1,2,4-triazol-5-one-N-oxides. Heats of formation of substituted triazol-5-one-N-oxides have been computed at the B3LYP/aug-cc-pVDZ level via isodesmic reaction procedure. Materials Studio 4.1 package was used to predict the crystal density of model compounds. Kamlet-Jacob equations were used to calculate detonation properties based on the calculated heat of explosion and crystal density. The designed compounds 4, 6, 7 and 8 have shown higher performance compared with those of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane and octanitrocubane. Atoms-in-molecule (AIM) analyses have also been carried out to understand the nature of intramolecular interactions in the designed molecules.

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Acknowledgments

We greatly appreciate the support provided by the Defense Research Development Organization, India through Advanced Centre of Research in High Energy Materials.

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Authors and Affiliations

  1. Advanced Centre of Research in High Energy Materials, University of Hyderabad, Hyderabad, 500 046, India

    P. Ravi & Surya P. Tewari

  2. High Energy Materials Research Laboratory, Sutarwadi, Pune, 411021, India

    V. Venkatesan

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  1. P. Ravi
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  2. V. Venkatesan
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  3. Surya P. Tewari
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Correspondence to P. Ravi.

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Ravi, P., Venkatesan, V. & Tewari, S.P. Theoretical studies on the structure, thermochemical and detonation properties of amino and nitroso substituted 1,2,4-triazol-5-one-N-oxides. J Mol Model 19, 4741–4751 (2013). https://doi.org/10.1007/s00894-013-1966-x

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