The design and synthesis of novel energetic compounds with integrated properties of high density, high energy, good thermal stability and sensitivities is particularly challenging due to the inherent contradiction between energy and safety for energetic compounds. In this study, a novel structure of 4-amino-7,8-dinitropyrazolo-[5,1-d] [1,2,3,5]-tetrazine 2-oxide (BITE-101) is designed and synthesized in three steps. With the help of the complementary advantages of different explosophoric groups and diverse weak interactions, BITE-101 is superior to the benchmark explosive HMX in all respects, including higher density of 1.957 g·cm, highest decomposition temperature of 295 °C (onset) among CHON-based high explosives to date and superior detonation velocity and pressure (D: 9314 m·s, P: 39.3 GPa), impact and friction sensitivities (IS: 18 J, FS: 128 N), thereby showing great potential for practical application as replacement for HMX, the most powerful military explosive in current use.
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http://dx.doi.org/10.1038/s41467-022-33413-7 | DOI Listing |
Curr Med Chem
January 2025
Oncology Department of Integrated Traditional Chinese and Western Medicine, The First Affiliated Hospital of Anhui Medical University, Hefei, 230022, China.
Background: This study investigates the potential effects of elemene injection on pancreatic cancer using network pharmacology and experimental validation.
Methods: GEO database were used to acquire genes which are differentially expressed between pancreatic cancer tissue and normal tissue. The vigorous energetic ingredients were identified in research and the object genes were obtained from BATMAN-TCM.
J Am Chem Soc
January 2025
Department of Metallurgical and Materials Enginerring, Colorado School of Mines, Golden, Colorado 80401, United States.
The sizes of the basins of attraction on the potential energy surface are helpful indicators in determining the experimental synthesizability of metastable phases. In principle, these basins can be controlled with changes in thermodynamic conditions such as composition, pressure, and surface energy. Herein, we use random structure sampling to computationally study how alloying smoothly perturbs basin of attraction sizes.
View Article and Find Full Text PDFEnviron Pollut
January 2025
Laboratory of Marine Protozoan Biodiversity and Evolution,Marine College, Shandong University,Weihai,China. Electronic address:
Cadmium (Cd) pollution is a widespread threat to aquatic life, and ongoing freshwater acidification (FA) can be expected to interact with Cd compounds to disrupt freshwater ecosystems. However, the effects of FA on Cd biotoxicity remain unclear. Herein, the model ciliate Paramecium tetraurelia, a model unicellular eukaryotic organism, was used to explore the response to environmental relevant concentrations of Cd under acidification conditions.
View Article and Find Full Text PDFACS Omega
January 2025
Departamento de Física - Instituto de Ciências Exatas - ICEx, Universidade Federal Fluminense, Volta Redonda, Rio de janeiro 27213-145,Brazil.
Ketene dithioacetals have significant applications in various fields, including natural products, pharmaceuticals, agrochemicals, and corrosion inhibitors. These compounds are highly valued for their reactivity and ability to participate in a wide range of organic syntheses. In this context, the reaction between 1,3-diaminopropan-2-ol and 1,1-bismethylsulfanyl-2-nitroethylene has been studied experimentally and theoretically by using density functional theory (DFT) calculations.
View Article and Find Full Text PDFChem Commun (Camb)
January 2025
Research Institute for Electronic Science (RIES), Hokkaido University, N20W10, Kita ward, Hokkaido 001-0020, Japan.
Photochemical reactions enable the synthesis of energetically unfavorable compounds but often require irradiation with ultraviolet light, which potentially induces side reactions. Here, cavity strong coupling enhances the efficiency of an all-solid state photocyclization in crystals of 2,4-dimethoxy-β-nitrostyrene under irradiation with visible light. The exposure to visible light facilitates photocyclization by the transition to a lower polaritonic state, which is energetically lower than the original transition state.
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