G.M. Gore

Theoretical studies on the structure and detonation properties of amino-, methyl-, and nitro-substituted 3,4,5-trinitro-1H-pyrazoles

In this study, 3,4,5-trinitro-1H-pyrazole (R20), 3,4,5-trinitro-1H-pyrazol-1-amine (R21), 1-methyl-3,4,5-trinitro-1H-pyrazole (R22), and 1,3,4,5-tetranitro-1H-pyrazole (R23) have been considered as potential candidates for high-energy density materials by quantum chemical treatment. The geometric and electronic structures, band gap, thermodynamic properties, crystal density and detonation properties were studied using density functional theory at the B3LYP/aug-cc-pVDZ level. The calculated energy of explosion, density, and detonation performance of model compounds are comparable to 1,3,5-trinitro-1,3,5-triazinane (RDX), and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX). Atoms-in-molecules (AIM) analyses have also been carried to understand the nature of intramolecular interactions and the strength of trigger bonds.

Theoretical Studies on Amino- and Methyl-Substituted Trinitrodiazoles

Different amino- and methyl-trinitrodiazoles have been considered as potential candidates for high explosives by quantum chemical treatment. Geometric and electronic structures, band gap, thermodynamic properties, crystal density, and detonation properties have been studied using density functional theory (DFT) at the B3LYP/aug-cc-pVDZ level. Presumably the relative positions of methyl or amino group and nitro groups in the trinitrodiazole determines the stability, sensitivity, and crystal density and thus detonation performance. The chemical energy of explosion (1.35 to 1.47 kcal/g), density (1.93 g/cm3), detonation velocity (9.0 to 9.30 km/s), and detonation pressure (38 to 40.10 GPa) of aminotrinitrodiazoles are comparable to 1,3,5-trinitro-1,3,5-triazinane (RDX) and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX).

Linear Nitramine (DNDA-57): Synthesis, Scale-Up, Characterization, and Quantitative Estimation by GC/MS

Dinitro-diaza-alkanes (DNDA-57) are linear nitramine plasticizers and find use in low-temperature sensitivity coefficient propellants. DNDA-57 is a mixture of 2,4-dinitro-2,4-diazapentane (DNDA-5), 2,4-dinitro-2,4-diazahexane (DNDA-6), and 3,5-dinitro-3,5-diazaheptane (DNDA-7) with percentage composition of 40 ± 5%, 44 ± 5% and 11 ± 2%, respectively. The synthesis process of DNDA-57 was established with slight modification of the reaction parameters to obtain good yield and the process was scaled up. The synthesized compound was thoroughly characterized by spectroscopic as well as thermal methods. The present study emphasizes gas chromatographic–mass spectrometric (GC/MS) characterization by electron impact (EI) mode and chemical ionization (CI) mode to determine the fragmentation pattern. Further, the identified components were confirmed with general characterization. The study reveals that DNDA-5, DNDA-6, and DNDA-7 follow identical decomposition pattern. The friction and impact sensitivity study unveils the insensitive nature of DNDA-57.

DFT study on the structure and detonation properties of amino, methyl, nitro, and nitroso substituted 3,4,5-trinitropyrazole-2-oxides: New high energy materials

The structure, band gap, thermodynamic properties and detonation properties of methyl, amino, nitro, and nitroso substituted 3,4,5-trinitropyrazole-2-oxides are explored using density functional theory at the B3LYP/aug-cc-pVDZ level. It is found that the NH2 or CH3 group substitution for the acidic proton at the N4 position of trinitropyrazole-2-oxide (P20) decreases the heat of detonation and crystal density. The density (2.20–2.50 g/cm3), detonation velocity (10.20–10.92 km/s), and detonation pressure (52.30–59.84 GPa) of the title compounds are higher compared with 1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20), and octanitrocubane (ONC).