Computational studies on nitro derivatives of BN indole as high energetic material
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ORIGINAL PAPER
Computational studies on nitro derivatives of BN indole as high energetic material Satyendra Gupta 1 & H. J. Singh 2 Received: 8 November 2019 / Accepted: 26 February 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
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. Keywords BN indole . DFT . Detonation properties . Impact sensitivity
Introduction The need to develop new energetic materials to be used as propellants, explosives, and pyrotechnics is a continuous and challenging process [1–9]. To meet the practical demand, these materials should satisfy a few energetic criteria such as, high positive heat of formation, high density and high detonation parameters measured/determined as detonation velocity, D, and detonation pressure, P. Due to the metastable nature of the high energetic material, its synthesis and characterization are often accompanied with hazards. In recent years, computational techniques have come out to be an effective tool for designing and characterizing new high energy density
* H. J. Singh [email protected] Satyendra Gupta [email protected] 1
School of Chemistry, University of Hyderabad, Hyderabad 500046, India
2
Department of Chemistry, DDU Gorakhpur University, Gorakhpur 273 009, India
materials (HEDMs) resulting in reducing its cost in testing in the laboratory or in its scale-up production. N-Heterocycles containing –NO 2 functional group (explosophores) have been found to possess energetic properties suited for being used as explosives and propellants. These compounds have drawn significant attention because the inherent N atoms of the molecule are being converted into nitrogen gas during detonation/combustion resulting in the release of significant amount of heat energy. Pure nitrogen molecule during its decomposition involves a heat energy of about 210 kJ/mol per nitrogen atom [10, 11]. Due to the presence of C–
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