caa a22 4500 605510717 CHVBK 20210128100647.0 cr unu---uuuuu 210128e20150101xx s 000 0 eng 10.1007/s00894-014-2565-1 doi (NATIONALLICENCE)springer-10.1007/s00894-014-2565-1 Nitro and dinitroamino N-oxides of octaazaanthracene as high energy materials [Elektronische Daten] [Manish Upadhyay, Soumitra Sengupta, Hari Singh] The present study undertook the design of nitro and dinitroamino compounds from the skeleton of isomeric N-oxides of octaazanaphthalene, using computational methods to predict their degradation and explosive characteristics. The atom equivalent method was employed to evaluate the gas phase heats of formation of the designed species. Condensed phase heats of formation were also determined and found to be in the range of 220-286kcal mol−1. Crystal densities of all the designed molecules were calculated and found to be in the range of 1.91-1.98gcm−3. Detonation pressure (P) and detonation velocity (D) determined using the Kamlet-Jacobs equation showed that the performance of nitro-substituted compounds was comparable to that of RDX while that of dinitroamino compounds (P ≈ 43.4-43.7GPa; D ≈ 9.6-9.7kms−1) showed their superiority over HMX (P ≈ 39.3GPa and D ≈ 9.10kms−1). Impact sensitivity (h 50) of the designed molecules was compared with nitro- and nitramino-based commercial explosives on the basis of the available free space (∆V) per molecule in their crystal lattice estimated using wave function analysis. The study showed that dinitroamino compounds were more sensitive compared to their nitro analogs. Reactivity or chemical stability of the designed molecules were measured in terms of charge distribution, molecular electrostatic potential and frontier molecular orbital energy. The nitro compounds of N-oxides of octaazaanthracene were found to be more stable than their dinitroamino analogs. Springer-Verlag Berlin Heidelberg, 2015 Wave function analysis nationallicence Crystal density nationallicence Heat of sublimation nationallicence Molecular electrostatic potential nationallicence High energy density material nationallicence Upadhyay Manish Department of Chemistry, DDU Gorakhpur University, Gorakhpur, Uttar Pradesh, India aut Sengupta Soumitra Department of Chemistry, DDU Gorakhpur University, Gorakhpur, Uttar Pradesh, India aut Singh Hari Department of Chemistry, DDU Gorakhpur University, Gorakhpur, Uttar Pradesh, India aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/1(2015-01-01), 1-12 1610-2940 21:1<1 2015 21 894 https://doi.org/10.1007/s00894-014-2565-1 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-014-2565-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Upadhyay Manish Department of Chemistry, DDU Gorakhpur University, Gorakhpur, Uttar Pradesh, India aut NATIONALLICENCE 700 1- Sengupta Soumitra Department of Chemistry, DDU Gorakhpur University, Gorakhpur, Uttar Pradesh, India aut NATIONALLICENCE 700 1- Singh Hari Department of Chemistry, DDU Gorakhpur University, Gorakhpur, Uttar Pradesh, India aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/1(2015-01-01), 1-12 1610-2940 21:1<1 2015 21 894