Cited by Molecular modification of energetic fused 1,2,3-triazine 2-oxides: an effective approach to achieve enhanced thermal stability and detonation performance.

Enthalpy of Formation of the Energetic Materials Possessing Dinitromethyl and Trinitromethyl Functional Groups: Combined Quantum Chemical Composite and Isodesmic Reaction Approach DOI

Rimpi Devi,

Kalpana Sharma,

Vikas D. Ghule

et al.

ACS Omega, Journal Year: 2025, Volume and Issue: unknown

Published: May 21, 2025

Language: Английский

Citations

Facile synthesis of thermally stable tetrazolo[1,5-b][1,2,4]triazine substituted energetic materials: synthesis and characterization DOI

Parasar Kumar, Vikas D. Ghule, Srinivas Dharavath

et al.

Dalton Transactions, Journal Year: 2022, Volume and Issue: 52(3), P. 747 - 753

Published: Dec. 13, 2022

Various thermally stable energetic materials with high nitrogen content, low sensitivity and better detonation performance were synthesized. The versatile functionalization of 1,2,4-triazine involving the introduction oxadiazole tetrazole is discussed. All compounds fully characterized using IR, multinuclear NMR spectroscopy, elemental analysis, high-resolution mass spectrometry. Compounds 2, 3, 9 12 further verified single-crystal X-ray analysis. Compound can be considered a melt-cast explosive due to its lower onset melting temperature (112 °C). velocity, pressure, density, heat formation all synthesized range between 7056 8212 m s-1, 17.57 23.78 GPa, 1.70 1.81 g cm-1, 43 644 kJ mol-1, respectively. Due percentage (53 >72%), these molecules used in car airbag applications. thermal stability (>220 °C) sensitivity, potentially as high-performing secondary materials.

Language: Английский

Citations

Computational Manifestation of Nitro-Substituted Tris(triazole): Understanding the Impact of Isomerism on Performance-Stability Parameters DOI

Anjali Maan, Vikas D. Ghule, Srinivas Dharavath

et al.

The Journal of Physical Chemistry A, Journal Year: 2023, Volume and Issue: 127(31), P. 6467 - 6475

Published: July 27, 2023

Density functional theory (DFT) methods were used to design a series of energetic dinitro-tris(triazole) isomers by altering the triazole rings and -NO2 groups. The impact three nitrogen atoms' position in tris(triazole) scaffold on energy content, performance, stability was discussed. Based computed heats formation densities, detonation properties predicted using thermochemical EXPLO5 (v6.06) code. Using bond dissociation longest C-NO2 bond, thermal investigated. mechanical sensitivities estimated correlated with RDX HMX maximum (Q), free void (ΔV) lattice crystalline compound, total group charge. Among designed series, compounds O4, R1, R3, R4 display high (>450 kJ/mol), densities (>1.92 g/cm3), good performances (D > 8.76 km/s P 32.0 GPa), low sensitivities. Our findings suggest that isomeric tricyclic backbone could be promising platform for developing new high-performing thermostable materials.

Language: Английский

Citations

Advancing Energetic Chemistry: First Synthesis of Sulfur-Based C-C Bonded Thiadiazole-Pyrazine Compounds with Nitrimino Moiety DOI

Parasar Kumar, Vikas D. Ghule, Srinivas Dharavath

et al.

Dalton Transactions, Journal Year: 2024, Volume and Issue: 53(48), P. 19112 - 19115

Published: Jan. 1, 2024

Sulfur-based energetic materials 3 to 7 were synthesized considering the limited availability of structural combinations polynitrogen- and oxygen-based organic scaffolds, thereby advancing their limits.

Language: Английский

Citations

Molecular modification of energetic fused 1,2,3-triazine 2-oxides: an effective approach to achieve enhanced thermal stability and detonation performance. DOI

Ziwu Cai,

Tianyu Jiang, Wenquan Zhang

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 141126 - 141126

Published: Dec. 1, 2024

Language: Английский

Citations