ArticleJournal of molecular modeling2025
A theoretical studies on the energetic properties of triazole-benzene and triazole-pyridine derivatives.
Article in Journal of molecular modeling, 2025. 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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Who cites it
1 citing paper in PubMed.
- Theoretical analysis on structure-property relationships of triazole-oxadiazole nitro derivatives for energetic applications.Journal of molecular modeling · 2026Article
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Authors and funding
3 authors.
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No grant is acknowledged in the PubMed record.
Abstract
contextTheoretical studies of a series of heterocyclic high energetic molecules, triazole-benzene, and triazole-pyridine derivatives were conducted using density functional theory (DFT) at the B3PW91 6-31G(d,p)levels. Detonation properties, detonation velocity, and detonation pressure are evaluated using Kamlet-Jacobs equation. Isodesmic reactions were designed to find the HOF gas of the selected molecules. All compounds possess positive HOF indicating the suitability of the molecules as high energy materials. HOF
methodMolecular optimisation and performance matrix analysis were calculated using DFT at the B3PW91 6-31G(d,p) in Gaussian 09 package. Molecular surface property values are computed using Multiwfn_3.8_dev.
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Registered trials
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