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A DFT study on the structure–property relationship of amino-, nitro- and nitrosotetrazoles, and their N-oxides: new high energy density molecules

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Abstract

We explore herein the structure, stability, heat of explosion, density, and the performance properties of amino, nitro, and nitroso substituted tetrazoles and their N-oxides using the density functional theory calculations at the B3LYP/aug-cc-pVDZ level. N-Nitro compounds have lower densities compared with those of C-nitrotetrazoles. Kamlet-Jacob semi-empirical equations were used to calculate the performance properties of designed compounds. The higher performance of tetrazole-N-oxides is due to their higher densities (2.110–2.287 g/cm3). Heat of explosion, stability, density and performance properties are related to the number and relative positions of NO2, NH2, and NO groups of the tetrazole ring. The designed molecules satisfy the criteria of high energy materials.

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Acknowledgments

We are very grateful to the referees for their useful suggestions. The first author acknowledges the sustaining financial support from Defense Research Development Organization (DRDO), India through Advanced Centre of Research in High Energy Materials (ACRHEM).

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  1. Advanced Centre of Research in High Energy Materials, University of Hyderabad, Hyderabad, 500046, India

    P. Ravi & Surya P. Tewari

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  1. P. Ravi
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  2. Surya P. Tewari
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Correspondence to P. Ravi.

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Ravi, P., Tewari, S.P. A DFT study on the structure–property relationship of amino-, nitro- and nitrosotetrazoles, and their N-oxides: new high energy density molecules. Struct Chem 23, 487–498 (2012). https://doi.org/10.1007/s11224-011-9898-5

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  • DOI: https://doi.org/10.1007/s11224-011-9898-5

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