ArticleJournal of molecular modeling2026
Substituent-directed tuning of energetic performance and sensitivity in tetrazolo[1,2,4]triazine-based high-energy materials: a computational investigation.
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 nitrogen-rich fused tetrazolo[1,2,4]triazine framework was employed as a rigid and highly conjugated energetic backbone to design six energetic derivatives (A1-A6) bearing amino (-NH
methodsThe optimization and energy calculations of designed tetrazolo[1,2,4]triazine derivatives were performed at the B3LYP/6-311 + G(d,p) and M06-2X/def2-TZVPP levels of theory, utilizing the Gaussian 09 software package. The molecular surface properties were analyzed by employing Multiwfn software. The EXPLO5 (V7.01.01) thermochemical code was used to predict the detonation properties.
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