ArticleJournal of molecular modeling2026
Unveiling the potential of high-energy heat-resistant pyrazine, pyrimidine and pyridazine substituted tetranitrodibenzo-tetraazapentalene (TACOT) derivatives.
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. Cited by 1 paper.
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1 citing paper in PubMed.
- Substituent-directed tuning of energetic performance and sensitivity in tetrazolo[1,2,4]triazine-based high-energy materials: a computational investigation.Journal of molecular modeling · 2026Article
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4 authors.
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Abstract
contextNitrogen-enriched aromatic fused heterocycles are a cornerstone of next-generation energetic materials, which are highly sought after for their high density and heat of formation. In this work, we present a computational design of six hydrogen-free energetic compounds based on heat-resistant, highly stable isomeric tetranitro-1,3a,6,6a-dibenzotetraazapentalene (y-TACOT) and tetranitro-1,3a,4,6a-dibenzotetraazapentalene (z-TACOT) frameworks, aiming to balance performance and sensitivity. To enhance the performance and energy content of the y-TACOT and z-TACOT frameworks while preserving their thermal stability and sensitivity, the two fused benzene rings in their structures were replaced with pyrazine, pyrimidine, and pyridazine. All the designed tetranitrodibenzo-tetraazapentalene (TACOT) derivatives are predicted to possess high enthalpies of formation (> 774 kJ/mol), high density (> 1.86 g/cm
methodsThe optimization and energy calculations of designed tetracyclic compounds were carried out at the B3LYP/6-311G(d,p) level of theory, utilizing the Gaussian 09 software package. The molecular surface properties were analyzed using Multiwfn. The EXPLO5 (V7.01.01) thermochemical code was used to predict the detonation properties.
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