Design and computational screening of high-energy, low-sensitivity bistetrazole-based energetic molecules DOI Creative Commons

Peihao Cheng,

Yunhe Jin, Dongqi Wang

et al.

RSC Advances, Journal Year: 2025, Volume and Issue: 15(15), P. 11645 - 11654

Published: Jan. 1, 2025

This study combined quantum chemical calculations and machine learning models to identify three bistetrazole-based energetic molecules with high potential from a set of 35 322 molecules.

Language: Английский

Intramolecular Cyclization and Energetic Group Modifications for Thermally Stable and Low-Sensitivity Monocyclic Dinitromethyl Zwitterionic Pyrazoles DOI
Changlin Zhou,

Qingshan Xie,

Junqi Wang

et al.

Inorganic Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 13, 2025

Zwitterionic energetic materials offer a unique combination of high performance and stability, yet their synthesis stability enhancement remain key challenges. In this study, we report the highly stable (dinitromethyl-functionalized zwitterionic compound, 1-(amino(iminio)methyl)-4,5-dihydro-1H-pyrazol-5-yl)dinitromethanide (4), with thermal decomposition temperature 215 °C, surpassing that most previously reported monocyclic zwitterions (Td < 150 °C). This compound was synthesized via intramolecular cyclization trinitromethyl-functionalized hydrazone precursor. Further chemical modifications, including nitration fluorination, enabled zwitterion-to-zwitterion transformations, resulting in formation nitramines 10 12. Additionally, perchlorate salt (8) 4 synthesized, along ammonium (13), guanidinium (14), potassium (15) salts derived from 10, all retaining properties. Physicochemical evaluations reveal zwitterion 12 exhibits excellent = 181 °C) an optimal balance between energy output (detonation velocity: 8329 m s-1, detonation pressure: 29.4 GPa) reduced sensitivity (impact sensitivity: 35 J, friction 320 N). Notably, 15 demonstrates superior 233 °C), exceeding RDX. These results expand design framework for contribute to development high-energy, low-sensitivity materials.

Language: Английский

Citations

0
Modular Assembly Drives Synthesis of High-Energy Linked/Fused Molecules DOI

Yi Jiang,

Ning Ding, Qi Sun

et al.

Organic Letters, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 7, 2025

In this study, we propose a "modular assembly" strategy to synthesize series of new trinitromethyl high-energy molecules. For typical molecule 1, approach reduces the number synthetic steps from 7 2 and improves yield 1.0% 48.3%, representing more than 48-fold increase compared traditional "skeleton first, group later" method. All synthesized molecules exhibit exceptional energetic performance, with 1 demonstrating density 1.913 g cm–3, detonation velocity 9151 m s–1, thermal decomposition temperature 177 °C, marking it as highly promising among

Language: Английский

Citations

0
In-Situ Modulation of Weak Interactions within a Hydrogen-Bonded Metal–Organic Framework (HMOF) for Superior Propellant Application DOI
Jinyu Chang, Ning Ding, Qi Sun

et al.

ACS Materials Letters, Journal Year: 2025, Volume and Issue: unknown, P. 1112 - 1118

Published: Feb. 20, 2025

Language: Английский

Citations

0
The Effects of Isomer Ligands on Characteristics of Novel Structural Energetic Coordination Compounds DOI Creative Commons

Tein‐Fu Wang,

Rui Bao, Jinlong Hu

et al.

Energetic Materials Frontiers, Journal Year: 2025, Volume and Issue: unknown

Published: March 1, 2025

Language: Английский

Citations

0
Design and computational screening of high-energy, low-sensitivity bistetrazole-based energetic molecules DOI Creative Commons

Peihao Cheng,

Yunhe Jin, Dongqi Wang

et al.

RSC Advances, Journal Year: 2025, Volume and Issue: 15(15), P. 11645 - 11654

Published: Jan. 1, 2025

This study combined quantum chemical calculations and machine learning models to identify three bistetrazole-based energetic molecules with high potential from a set of 35 322 molecules.

Language: Английский

Citations

0