ArticleJournal of molecular modeling2019
Theoretical calculations about nitro-substituted pyridine as high-energy-density compounds (HEDCs).
Article in Journal of molecular modeling, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed, 7 citations in OpenAlex.
- Theoretical study of a series of 1,2-diazete based trinitromethyl derivatives as potential energetic compounds.Journal of molecular modeling · 2024Article
- Theoretical exploration about nitro-substituted derivatives of pyrimidine as high-energy-density materials.Journal of molecular modeling · 2019Article
- Thermal stability and detonation character of nitro-substituted derivatives of imidazole.Journal of molecular modeling · 2019Article
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Authors and funding
5 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A series of derivatives of pyridine were designed through substituting hydrogen atoms by nitro groups systematically. By using the density functional theory at B3PW91/6-311++G(d,p)//MP2/311++G(d,p) level, heats of formation, bond orders, and bond dissociation energies were calculated to explore the thermodynamic stabilities of title molecules. Furthermore, the regularity of stability was explained based on the electronic population. Our results indicated that title molecules had enough stability to exist. To evaluate the potential usage as a high-energy-density molecule, the detonation pressure and detonation velocity were explored by using the semi-empirical Kamlet-Jacobs equation and excellent detonation character was confirmed. Overall consideration of the thermal stability and energetic character, four molecules (2,3,4,5-tetranitropyridine, 2,3,5,6-tetranitropyridine, 2,4,5,6-tetranitrop-pyridine, 2,3,4,5,6-pentanitropyridine) were confirmed to be better than RDX and filtered as potential energetic molecules.
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