Computational insight into polynitromethyl- and polydifluoroaminomethyl-substituted energetic derivatives of 2,3-dihydro
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ORIGINAL PAPER
Computational insight into polynitromethyland polydifluoroaminomethyl-substituted energetic derivatives of 2,3-dihydro pyrazino [2,3-e] [1, 2, 3, 4] tetrazine Raza Ullah Khan 1
&
Weihua Zhu 1
Received: 9 January 2020 / Accepted: 6 March 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract A series of energetic polynitromethyl and polynitromethyl substituents were designed and then incorporated into 2,3-dihydro pyrazino [2,3-e] [1, 2, 3, 4] tetrazine molecule. The heat of formations, frontier molecular orbitals, electronic densities, electrostatic potentials, thermal stability, and impact sensitivity of the designed compounds were predicted by density functional theory. Most of the title compounds possess excellent comprehensive performance, that is, large densities (1.90 to 2.35 g cm−3), high detonation velocities (9.00 to 13.02 km s−1), and high detonation pressures (40.00 to 85.41 GPa). Due to their good detonation properties, suitable thermal stability, and other properties, 10 compounds (A2, A3, A6, B3, B6, C6, D3, D6, E3, and E6) were screened as the potential high-energy density compounds. The results and the ideas of molecular design proposed in this work are expected to assist the experimental researchers in the synthesis of new fluorine- and oxygen-rich high-energy density compounds. Keywords 2,3-Dihydro pyrazino[2,3-e] [1, 2,3,4] tetrazine derivatives . Density functional theory . Energetic properties . Thermal stability . Impact sensitivity
Introduction High-energy density compounds (HEDCs) can release a huge amount of energy upon detonation, making them widely used in the military and civil fields [1–4]. Generally, a practical HEDC should possess large density, good detonation properties, acceptable thermal stability, and suitable sensitivity [5–7]. Energetic compounds achieved with high detonation performance and low sensitivity is still a major challenge for researchers. Therefore, researches on looking for novel HEDCs are in the ascendant. From the structure perspective, each energetic compound contains two parts: (1) dense and energetic groups and (2) Electronic supplementary material The online version of this article (https://doi.org/10.1007/s00894-020-4346-3) contains supplementary material, which is available to authorized users. * Weihua Zhu [email protected] 1
Department of Chemistry, Institute for Computation in Molecular and Materials Science, Nanjing University of Science and Technology, 200 Xiaolingwei Street, Nanjing 210094, China
basic organic framework. The basic organic framework provides a location for the substitution of energetic groups. The energy liberated during the explosion of the energetic compounds demonstrates itself in terms of shock waves and large pressures [8]. Therefore, to choose a suitable basic organic skeleton and modifying it with effective energetic substituents are crucial to screen a novel promising HEDC with desirable properties. It is understood that the incorporation of –NF2 and –NO2 are extremely beneficial to im
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