ArticleJournal of molecular modeling2026
Molecular design and theoretical assessment of high-energy tetrazole-nitropyrazole compounds: balancing performance and safety with tetracyclic framework.
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 4 papers.
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Who cites it
4 citing papers 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
- Computational Design and Theoretical Evaluation of Novel Heterocyclic Energetic Materials Based on 5-H-Imidazo-[4,5-c]-Pyridazine and 1,2,4-Triazolo-[4,3-a]-Pyrazine Scaffolds.Journal of computational chemistry · 2026Article
- Unveiling the potential of high-energy heat-resistant pyrazine, pyrimidine and pyridazine substituted tetranitrodibenzo-tetraazapentalene (TACOT) derivatives.Journal of molecular modeling · 2026Article
- Investigation on properties of energetic materials based on bis(4-nitropyrazole) bridged nitrogen-rich heterocycles.Journal of molecular modeling · 2026Article
Corrections and comments
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Authors and funding
5 authors.
Funding
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Abstract
contextInspired by tetracyclic nitropyrazole-based stable and potential energetic materials, we designed two new C-C and C-N-linked tetrazole-pyrazole-based energetic molecules, with acceptable detonation performance and moderate sensitivity. The heat of formation and performance parameters were analyzed by density functional theory, and the calculations demonstrate that both compounds have a high positive heat of formation (> 930 kJ/mol). The designed compounds, A1 (density: 1.79 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 analysed using Multiwfn. The EXPLO5 (V7.01.01) thermochemical code was used to predict the detonation properties.
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Registered trials
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