Article
Chemistry, Physical
Kayed Abu-Safieh, Musa El-Barghouthi, Monther A. Khanfar, Bader A. Salameh, Islam S. Al-Aqrabawi, Baker Jawabrah Al Hourani, Basem F. Ali
Summary: The title compound with three independent molecules in the asymmetric unit forms a compact 3D supramolecular structure through hydrogen bonding. Molecular docking techniques were used to study interactions with proteins and interpret cytotoxic activities against cancer cell lines. Strong interactions were observed between the title compound and a closely related structure with modifications at position 5 in the pyrazole ring.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Gennady T. Sukhanov, Yulia V. Filippova, Yuri V. Gatilov, Anna G. Sukhanova, Irina A. Krupnova, Konstantin K. Bosov, Ekaterina V. Pivovarova, Vyacheslav I. Krasnov
Summary: The regularities and synthetic potentialities of alkylation of 4(5)-nitro-1,2,3-triazole in basic media were explored, and new energetic ionic and nitrotriazole-based coordination compounds were synthesized. The reaction had a general nature and offered opportunities for expanding the substituents on the nitrotriazole ring. An efficient methodology for separating N-alkyl(aryl)nitrotriazoles was devised, and a series of energy-rich ionic systems and coordination compounds were synthesized based on inaccessible N3-substitution products.
Article
Chemistry, Multidisciplinary
Pablo Ruiz, Silvia Quijano, Jairo Quijano
Summary: This paper presents computational study results on the thermal decomposition reaction of 5-nitro-5-R-1,3-dioxane compounds with different substituents. The findings suggest that the reaction is more favorable when substituent groups are present and when the reaction is conducted in DMSO.
STRUCTURAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Maximilian Benz, Thomas M. Klapoetke, Joerg Stierstorfer, Michael Voggenreiter
Summary: 1-Amino-5-nitriminotetrazole has been synthesized for the first time via acid-catalyzed protection and aprotic nitration, and its salts have been synthesized by addition of corresponding bases. Most of the nitrogen-rich salts exhibit insane explosive properties, competing with the most powerful non-nuclear explosives. The introduction of a fused triazolium cation results in a promising secondary explosive with high performance, low sensitivity, and high thermal stability. Metal salts (K and Ag) are successfully used to initiate pentaerythritol tetranitrate using a classical detonator setup.
ACS APPLIED ENERGY MATERIALS
(2022)
Article
Chemistry, Inorganic & Nuclear
Ying Li, Honglei Xia, Siwei Song, Kangcai Wang, Qinghua Zhang
Summary: The first trinitromethyl-substituted pyrimidine derivative (3) was synthesized by directly nitration of its 2-methylpyrimidine precursor, and its structure was characterized by various analytical techniques. Compound 3 exhibited high density (1.85 g cm-3) and excellent detonation performances (vD = 8600 m s-1, P = 32.8 GPa), indicating its potential as a high-energy density material. Moreover, this study provides a mild and efficient method for the synthesis of trinitromethyl-substituted pyrimidine derivatives, which may have potential applications in the design and synthesis of other trinitromethyl-based heterocyclic compounds.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Chemistry, Inorganic & Nuclear
Yang Jing, Pang Yu, Li Min-Xian, Yang Ge-Fei, Jia Jing-Xian, Meng Xiang-Jun, Liu Li-Hua, Yang Xiao-Chun, Gao Xiao-Zhen
Summary: In this study, the properties of twelve derivatives of 4-nitro-5-(5-nitro-1,2,4-triazol-3-yl)-2H-1,2,3-triazolate were investigated using density functional theory calculations. The results showed that molecule J, compound A, and compound H exhibited better high energy density characteristics compared to RDX and HMX, providing valuable information for the synthesis of novel high energy density materials.
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
(2022)
Article
Physics, Applied
Manali Nandy, B. B. Lahiri, John Philip
Summary: Optical detection of defects in ferromagnetic steel components of varying widths is achieved using polyacrylic acid stabilized magnetic nanoemulsions (MNEs). The MNE droplets exhibit orientational ordering under the influence of magnetic flux leakage (MFL) from the defect regions, allowing for wide area visualization of both surface opening and buried defects. The defect morphology can be accurately estimated using image processing techniques, and it is found that the optical contrast varies non-monotonically with defect width.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Chemistry, Physical
Jonas Sarlauskas, Jonita Stankeviciute, Jelena Tamuliene
Summary: This study describes the preparation and properties of a series of novel 1,3-dihydro-2H-benzimidazol-2-one nitro and nitramino derivatives. The obtained compounds were characterized using crystal structure and thermal analysis. These new compounds possess high melting points and thermal stability, making them potential candidates for new thermostable energetic materials.
Article
Environmental Sciences
Y. Yu, R. A. Root, R. Castrejon Miranda, R. Sierra-Alvarez, J. Chorover, J. A. Field
Summary: The military is adopting insensitive munitions compounds (IMCs) to prevent accidental detonations during the handling and use of explosives. A key component of IMCs is 3-nitro-1,2,4-triazol-5-one (NTO), which can contaminate the subsurface due to its high solubility in water. This study demonstrates that zero-valent iron (ZVI) can effectively reduce NTO to its daughter product, 3-amino-1,2,4-triazol-5-one, in acidic conditions. Various depassivating pretreatments were also tested, with treatment using 1 M hydrochloric acid being the most effective for heavily passivated ZVI materials.
INTERNATIONAL JOURNAL OF ENVIRONMENTAL SCIENCE AND TECHNOLOGY
(2023)
Article
Materials Science, Multidisciplinary
Peng-Hu Du, Dongyuan Ni, Yiheng Shen, Jiewei Cheng, Changsheng Hou, Qiang Sun
Summary: This study presents a family of pentagonal metal polynitrides that realize pentagonal patterns in 2D hexagonal lattices. The materials exhibit rich stable phases and diverse physical properties, with penta-MgN8 showing firm stability and unique electronic structures. These findings open up new possibilities for exploring the materials realization of pentagonal tessellation.
MATERIALS TODAY PHYSICS
(2023)
Article
Chemistry, Applied
Shannon E. Creegan, Matthias Zeller, Edward F. C. Byrd, Davin G. Piercey
Summary: The reaction of diazotetrazole with nitroacetonitrile resulted in the synthesis of 3-azido-5-amino-6-nitro-1,2,4-triazine, which was chemically characterized and tested for energetic sensitivities. It exhibited sensitivity and ability to form N-oxides.
PROPELLANTS EXPLOSIVES PYROTECHNICS
(2021)
Article
Chemistry, Multidisciplinary
Tsunehisa Hirashita, Harue Watanabe, Yuki Harada, Hideaki Kurabayashi, Yukinobu, Yamashita, Shiyogo Oizumi, Shuki Araki
Summary: The Pd-catalyzed bromination of mesoionic 1,3-diphenyltetrazolium-5-olate was developed, with the 4-nitrogen atom acting as a directing group. Specific conditions were used to achieve bromination, demonstrating the role of the palladium catalyst and bromine reagent in the reaction.
Article
Chemistry, Multidisciplinary
L. Luo, B. Jin, W. Hao, J. Zhang, T. Huang, R. Peng
Summary: Energetic coordination polymers (ECPs) with alkali metals have great potential for improving the safety and compatibility of pyrotechnics. In this study, a series of new ECPs were synthesized using a compound with high nitrogen content, abundant coordination sites, and good thermal stability as the energetic linker. One of the ECPs showed good thermal stability and mechanical sensitivity, and could be a prospective green pyrotechnic candidate.
MATERIALS TODAY CHEMISTRY
(2022)
Article
Chemistry, Physical
Xinghui Jin, Menghui Xiao, Luhao Liu, Jianhua Zhou, Bingcheng Hu
Summary: Density functional theory calculations were used to investigate the relationships between structures and properties of 3-nitro-1,2,4-triazol-5-one based high energy density materials (HEDMs). The designed compounds showed high positive heats of formation and improved detonation properties with specific substituents. Certain compounds were identified as potential HEDMs, with their electronic structures thoroughly studied to provide theoretical support for further experimental synthesis.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Chemistry, Applied
Amar Jyoti Bhuyan, Pubanita Bhuyan, Bornali Boruah, Lakhinath Saikia
Summary: The research focuses on the synthesis of 1,3-dimethyl-6-nitro-5-arylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-diones using magnetically active CuFe2O4 catalyst system, which offers a time-economic, easily recoverable and high yield reaction protocol. The methodology utilizes heterogeneous catalysis for the first time, providing a valuable addition to existing procedures for the synthesis of 5-arylpyrido[2,3-d]pyrimidines.
APPLIED ORGANOMETALLIC CHEMISTRY
(2021)
