Theoretical study of the structures and properties of cyclic nitramines: Tetranitrotetraazadecalin (TNAD) and its isomers

Abstract

Density Functional Theory (DFT) was employed to study the geometries, electronic structures, infrared vibrational spectra, and thermodynamic properties of seven isomeric cyclic nitramines of C 6 H 10 N 8 O 8 (i.e., TNAD and its six isomers) at the B3LYP/6-31G* level of theory. The experimental results available for TNAD were used to determine the reliability of the DFT method for generating structural and IR spectroscopic values for these molecular systems. The relative stabilities of the conformers were evaluated from the energy differences of the structures. Detonation properties of various conformers were evaluated using the Kamlet-Jacobs equations, and it was found that all the calculated results are comparable to the available experimental data. In addition, the calculated results demonstrate that all title compounds can be used as excellent propellant ingredients.

A theoretical investigation on the structures, densities, detonation properties, and pyrolysis mechanism of the nitro derivatives of phenols

“…Subsequently, D and P are calculated. It was found that this method is efficient and convenient [17][18][19][20]22]. Studies have indicated that when the average molar volume V estimated by Monte-Carlo method based on 0.001electrons/bohr 3 density space at the B3LYP/6-31G** or 6-31G* level is used, the theoretical molecular density mol ( mol ϭ M/V, M is the molecular weight) is very close to the experimental crystal density cry .…”

Molecular design of new nitramine explosives: 1,3,5,7-tetranitro-8-(nitromethyl)-4-imidazolino[4,5-b]4-imidazolino-[4,5-e] pyridine and its N-oxide

“…Since Q and ρ are unknown for the unsynthesized hypothetical compounds, to predict their detonation properties, the modified K-J equations based on the calculation results of quantum chemistry were recommended [23,24,26,[38][39][40][41][42][43], in which the density of the explosive ρ was replaced by the crystal theoretical density (ρ c ) computed by the following equation:…”

Crystal structure, detonation performance, and thermal stability of a new polynitro cage compound: 2, 4, 6, 8, 10, 12, 13, 14, 15-nonanitro-2, 4, 6, 8, 10, 12, 13, 14, 15-nonaazaheptacyclo [5.5.1.13, 11. 15, 9] pentadecane

“…The empirical Kamlet-Jacobs equations [13] widely employed [2][3][4][14][15][16][17][18][19][20][21][22] to estimate the detonation velocity and detonation pressure, the important parameters reflecting the explosive performance of energetic materials were used: …”