Computational studies on 1,2,4-Triazolium-based salts as energetic materials
نویسندگان
چکیده
منابع مشابه
Triazolium-based energetic ionic liquids.
The energetic ionic liquids formed by the 1,2,4-triazolium cation family and dinitramide anion are investigated by ab initio quantum chemistry calculations, to address the following questions: How does substitution at the triazolium ring's nitrogen atoms affect its heat of formation, and its charge delocalization? What kind of ion dimer structures might exist? And, do deprotonation reactions oc...
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Energetic materials (explosives, propellants, and pyrotechnics) are used extensively for both civilian and military applications and the development of such materials, particularly in the case of energetic salts, is subject to continuous research efforts all over the world. This Review concerns recent advances in the syntheses, properties, and potential applications of ionic salts based on tetr...
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BACKGROUND In order to increase the effectiveness of cancer treatment, new compounds with potential anticancer activities are synthesized and screened. Here we present the screening of a new class of compounds, 1-(2-picolyl)-, 4-(2-picolyl)-, 1-(2-pyridyl)-, and 4-(2-pyridyl)-3-methyl-1,2,3-triazolium salts and 'parent' 1,2,3-triazole precursors. METHODS Cytotoxic activity of new compounds wa...
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A computational chemistry toolkit is presented, demonstrating the ability to predict properties related to performance or hazard of these materials. The purpose of this toolkit is to allow the design and assessment of advanced energetic materials before investing in synthesis. Newly developed methods are presented to treat emerging exotic high-nitrogen systems considered as candidates for insen...
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1,1,3,3-Tetra(1H-tetrazol-5-yl)propane-based energetic salts were synthesized in a simple and straightforward manner. The structures of these new salts were determined by (1)H and (13)C NMR spectroscopy, IR spectroscopy, MS, and elemental analysis. All of these compounds showed good thermal stabilities above 180 °C, as confirmed by thermogravimetric-differential thermal analysis (TG-DTA) measur...
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ژورنال
عنوان ژورنال: Journal of Chemical Sciences
سال: 2015
ISSN: 0974-3626,0973-7103
DOI: 10.1007/s12039-015-0863-5