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Computational studies on nitro derivatives of BN indole as high energetic material

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Abstract

Nitrogen-rich heterocycles and their nitro derivatives are one of the important classes of energetic materials. In the present study, the computational methods have been applied to determine the thermodynamic and detonation properties of nitro derivatives of BN indole molecule. Structure optimization and electronic energy of the designed molecules are determined using the density functional theory. The gas-phase heat of formation of the species concerned is determined by the atomization method. Wave function analysis-surface analysis suite (WFA-SAS) has been applied to determine the condensed phase heat of formation and crystal density of designed molecules. Bond dissociation energy (BDE) is determined to identify the trigger bond. The energy gap between highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) has been calculated to predict the stability of the molecule. Impact sensitivity and detonation properties of designed species are calculated. The calculated parameters show that among all the designed molecules, the molecule A6 (1,2,3,5,6,7-Hexanitrobnindole) has the properties to be considered as a high density energetic molecule.

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Acknowledgments

The authors would like to thank the Head of the Department of Chemistry, DDU Gorakhpur University, for providing the necessary computational facilities.

Funding

One of the authors S.G. is thankful to DST-SERB, New Delhi, for financial support under its National Post-Doctoral Fellowship (NPDF) Scheme No. PDF/2016/003586.

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Authors and Affiliations

  1. School of Chemistry, University of Hyderabad, Hyderabad, 500046, India

    Satyendra Gupta

  2. Department of Chemistry, DDU Gorakhpur University, Gorakhpur, 273 009, India

    H. J. Singh

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  1. Satyendra Gupta
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Correspondence to H. J. Singh.

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Gupta, S., Singh, H.J. Computational studies on nitro derivatives of BN indole as high energetic material. J Mol Model 26, 83 (2020). https://doi.org/10.1007/s00894-020-4337-4

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