ArticleJournal of molecular modeling2024
Bistriazolotriazole-tetramine: commendable energetic moiety and cation.
Article in Journal of molecular modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextVarious 7H,7'H-[6,6'-bi[1,2,4]triazolo[4,3-b][1,2,4]triazole]-3,3',7,7'-tetramine (A) based nitrogen-rich energetic salts were designed and their properties explored. All energetic salts possess relatively high nitrogen content (> 48%), positive heats of formation (> 429 kJ/mol) and stability owing to a significant contribution from fused backbone. The cationic component shows a very high heat of formation (2516 kJ/mol); therefore, it is highly suitable for enthalpy enhancement in new energetic salts. The cation was paired with the energetic anions nitrate (NO
methodsThe optimization and energy calculations of all the designed compounds were carried out at the B3LYP/6-311 + + G(d,p) and M06-2X/def2-TZVPP levels, utilizing the Gaussian software package. The molecular surface electrostatic potential, quantum theory of atoms in molecules (QTAIM), reduced density gradient (RDG), and noncovalent interaction (NCI) analysis were performed by employing Multiwfn software. The EXPLO5 (v 7.01) thermochemical code and PILEM web application were used to predict the detonation properties.
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