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Quantum chemical studies on the aminopolynitropyrazoles

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Abstract

We have explored the geometric and electronic structures, band gap, thermodynamic properties, density, detonation velocity and detonation pressure of aminopolynitropyrazoles using the density functional theory (DFT) at the B3LYP/aug-cc-pVDZ level. The calculated detonation velocity and detonation pressure, stability and sensitivity of model compounds appear to be promising compared to the known explosives 3,4-dinitro-1 H-pyrazole (3,4-DNP), 3,5-dinitro-1 H-pyrazole (3,5-DNP), hexahydro-1,3,5-trinitro-1,3,5-triazinane (RDX) and octahydro-1,3,5,7-tetranitro-l,3,5,7-tetraazocane (HMX). The position of NH2 group in the polynitropyrazoles presumably determines the structure, stability, sensitivity, density, detonation velocity and detonation pressure.

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Acknowledgments

The first author acknowledges the sustaining financial support from Defence Research Development Organisation (DRDO), India through Advanced Centre of Research in High Energy Materials (ACRHEM). Department of Science and Technology (DST), India is thanked for the computational facility at the University of Hyderabad through Centre for Modeling Simulation and Design (CMSD).

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Authors and Affiliations

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

    Pasupala Ravi & Surya Prakash Tewari

  2. High Energy Materials Research Laboratory (HEMRL), Pune, 410 021, India

    Girish Mohan Gore & Arun Kanti Sikder

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  1. Pasupala Ravi
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  2. Girish Mohan Gore
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  3. Surya Prakash Tewari
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  4. Arun Kanti Sikder
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Correspondence to Pasupala Ravi.

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Ravi, P., Gore, G.M., Tewari, S.P. et al. Quantum chemical studies on the aminopolynitropyrazoles. J Mol Model 17, 2475–2484 (2011). https://doi.org/10.1007/s00894-010-0928-9

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  • DOI: https://doi.org/10.1007/s00894-010-0928-9

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