ArticleJournal of molecular modeling2026
Theoretical analysis on structure-property relationships of triazole-oxadiazole nitro derivatives for energetic applications.
Article in Journal of molecular modeling, 2026. 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
contextA series of triazole-oxadiazole nitro derivatives have been optimised and evaluated computationally. The heat of formation has been computed and compared to conventional energy materials like RDX, TNT and MTNI (1-methyl-2,4,5-trinitroimidazole). 4,5-dinitro-2-(4-nitro-1,2,5-oxadiazol-3-yl)-2H-1,2,3-triazole (M4) shows the highest heat of formation value of 370.79 kJ/mol along with all other compounds exhibiting positive heat of formation. All compounds exhibit oxygen balance of - 5.88%, indicating that these compounds are not oxygen deficient. The detonation performance has been evaluated by the Kamlet-Jacob's equation with density of 1.95 g/cm
methodAll molecules were optimised and analysed by using DFT at the B3PW91 6-31G (d,p) in Gaussian 09 package. Multiwfn_3.8_dev was used to compute molecular surface properties. Fukui functions and local reactivity descriptors have been calculated by the UCA-FUKUI program.
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