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Azido, amino, and azo functionalities were introduced into tetrazine backbones to access multifunctional energetic materials. demonstrates effective initiation capability (MPC = 50 mg), whereas balances well between the energy and stability. Azo-functionalized has a high density of 1.908 g cm, with performance comparable to that of the benchmark material . This work underscores the scope of energetic functionalization and the outstanding comprehensive performance of polycyclic tetrazines.
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http://dx.doi.org/10.1021/acsomega.4c01261 | DOI Listing |
J Phys Chem C Nanomater Interfaces
September 2025
Department of Materials Science and Engineering, University of California, Berkeley, California 94720, United States.
Density functional theory (DFT) calculations are employed to investigate the formation energies, charge redistribution, and binding energies of iron-oxygen divacancies in magnetite (FeO) and hematite (FeO). For magnetite, we focus on the low-temperature phase to explore variations with local environments. Building on previous DFT calculations of the variations in formation energies for oxygen vacancies with local charge and spin order in magnetite, we extend this analysis to include octahedral iron vacancies before analyzing the iron-oxygen divacancies.
View Article and Find Full Text PDFRSC Adv
September 2025
Computational Biotechnology, RWTH Aachen University Worringerweg 3 52074 Aachen Germany
Recent advances in two-dimensional (2D) magnetic materials have promoted significant progress in low-dimensional magnetism and its technological applications. Among them, atomically thin chromium trihalides (CrX with X = Cl, Br, and I) are among the most studied 2D magnets due to their unique magnetic properties. In this work, we employ density functional theory calculations to investigate the mechanical and electronic properties of CrX monolayers in the presence of in-plane uniaxial strain.
View Article and Find Full Text PDFBeilstein J Org Chem
August 2025
Department of Chemistry, Institute of Natural Sciences, Federal University of Lavras, 37200-900, Lavras, MG, Brazil.
Cyclopropane is a significant alicyclic motif, widely utilized in medicinal chemistry, while fluorination serves as a powerful tool to modulate properties that enhance the performance of pharmaceuticals and materials. This quantum-chemical study explores the energetic implications of fluorinating cyclopropane, providing insights into molecular characteristics arising from the polar C-F bond. Isodesmic reactions revealed that the conversion of cyclopropane and methyl fluoride into mono-, di-, tri-, tetra-, penta-, and hexafluorinated cyclopropanes is exothermic, except for the all--1,2,3-trifluorocyclopropane ().
View Article and Find Full Text PDFPhys Chem Chem Phys
September 2025
School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China.
To analyse the issues of high muzzle flame intensity and the easy migration of insensitive agents in conventional insensitive propellants, this study synthesizes modified nitrocellulose grafted with carboxymethyl potassium groups by a two-step process, starting from the molecular structure of nitrocellulose (NC), the principal component of propellants. First, the denitration reaction was performed to reduce part of the nitrate ester groups on the surface of NC to hydroxyl groups, followed by an etherification reaction to achieve directional grafting of carboxymethyl potassium groups. Compared with conventional flame retardant/insensitive systems based on nitrogen, phosphorus, or DBP (dibutyl phthalate), potassium-based functional groups exhibit superior thermal stability and environmental friendliness.
View Article and Find Full Text PDFNanoscale
September 2025
Institute of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki, 305-8573, Japan.
[1]Benzothieno[3,2-][1]benzothiophene (BTBT)-based molecules exhibit remarkably high hole mobility, sparking interest in their charge transport mechanisms. However, for thin films, the theoretically proposed mixed-orbital charge transport (MOCT) mechanism, which involves the hybridization of different frontier orbitals between neighboring molecules in the bulk, remains unexplored both experimentally and theoretically. In this study, we prepared a monolayer of 2,7-diphenyl-BTBT (DPh-BTBT) with a unique one-dimensional structure and investigated its molecular-level structure and electronic state.
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