Theoretical studies on new family of bridged difurazan derivatives with excellent heat of formation DOI

Lian Zeng,

Junyan Li, Qiao Chen

et al.

Journal of the Chinese Chemical Society, Journal Year: 2021, Volume and Issue: 68(12), P. 2232 - 2242

Published: Sept. 28, 2021

Abstract The optimized structure, HOMO‐LUMO orbital, molecular surface electrostatic potential (ESP), and thermal stability (BDE) of 30 bridged bifurazan derivatives (BDFD) were investigated by B3LYP/6–311+G* method. And we also evaluated some energy parameters including heat formation (HOF), density ( ρ ), detonation velocity D pressure P impact sensitivity h 50% ) in detail. In terms the compounds this series: Coordination oxygen is beneficial for obtaining good balance. Substituent C(NO 2 3 can improve density, HOF, properties. Both bridge group N═N substitution NHNO promote HOF well. While NH has a negative effect on performance. A4, B1, B2, B4, C4, D4, F4, H1, H2 eventually screened out as promising nitrogen‐rich high‐energy because their positive (687–1,410 kJ/mol), excellent (1.89–1.93 g/cm 3), extraordinary Q (1702–1933 cal/g), outstanding (9.15–9.74 km/s), impressive (38.31–43.67 GPa), acceptable sensitivity.

Language: Английский

Synthesis of Phosphonylated 5-Alkyl-1,3,4-oxadiazoles Based on Dialkyl Chloroethynylphosphonates DOI

Е. А. Герасимова,

D. M. Egorov

Russian Journal of General Chemistry, Journal Year: 2024, Volume and Issue: 94(8), P. 1941 - 1954

Published: Aug. 1, 2024

Language: Английский

Citations

0
Synthesis of (5-Iminio-4,5-dihydro-1,3,4-oxadiazol-2-yl)tetrazol-1-ide: A Zwitterionic Compound Containing a Tetrazole Anion as a Promising Blunt Energetic Material DOI
Yaxin Liu, Meifang Lv,

Guofeng Zhang

et al.

Synthesis, Journal Year: 2024, Volume and Issue: 56(12), P. 1891 - 1895

Published: Feb. 6, 2024

Abstract (5-Iminio-4,5-dihydro-1,3,4-oxadiazol-2-yl)tetrazol-1-ide is the first zwitterionic energetic material containing tetrazole as an anion and 1,3,4 oxadiazole a cation. Its low mechanical sensitivity (IS >40 J, FS >360 N) high gas volume after detonation at standard temperature pressure (767.0 dm3/kg) make it prime example of novel type blunt with promising applications.

Language: Английский

Citations

0
Strategy for Balance Energy and Safety: Salt Formation of Nitrogen-Rich Bicyclic Compounds Based on 1,2,4-Triazole DOI

Zhongyu Cui,

Jinghao Wang,

Linlin Wu

et al.

Crystal Growth & Design, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 12, 2024

Language: Английский

Citations

0
An overview of the synthetic routes leading to the 1,3,4-oxadiazoles (microreview) DOI

Anjalee Madhushani Gonsal Wasam,

Inese Mieriņa

Chemistry of Heterocyclic Compounds, Journal Year: 2023, Volume and Issue: 59(1-2), P. 38 - 40

Published: Feb. 1, 2023

Language: Английский

Citations

0
Theoretical studies on new family of bridged difurazan derivatives with excellent heat of formation DOI

Lian Zeng,

Junyan Li, Qiao Chen

et al.

Journal of the Chinese Chemical Society, Journal Year: 2021, Volume and Issue: 68(12), P. 2232 - 2242

Published: Sept. 28, 2021

Abstract The optimized structure, HOMO‐LUMO orbital, molecular surface electrostatic potential (ESP), and thermal stability (BDE) of 30 bridged bifurazan derivatives (BDFD) were investigated by B3LYP/6–311+G* method. And we also evaluated some energy parameters including heat formation (HOF), density ( ρ ), detonation velocity D pressure P impact sensitivity h 50% ) in detail. In terms the compounds this series: Coordination oxygen is beneficial for obtaining good balance. Substituent C(NO 2 3 can improve density, HOF, properties. Both bridge group N═N substitution NHNO promote HOF well. While NH has a negative effect on performance. A4, B1, B2, B4, C4, D4, F4, H1, H2 eventually screened out as promising nitrogen‐rich high‐energy because their positive (687–1,410 kJ/mol), excellent (1.89–1.93 g/cm 3), extraordinary Q (1702–1933 cal/g), outstanding (9.15–9.74 km/s), impressive (38.31–43.67 GPa), acceptable sensitivity.

Language: Английский

Citations

0