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Carbon-free energetic materials: computational study on nitro-substituted BN-cage molecules with high heat of detonation and stability
A new series of high-energy density materials (HEDMs) B(6)N(6)H(6−n)(NO(2))(n) (n = 1–6) are studied at the M06-2X/6-311++G**, ωB97XD/6-311++G** and B3LYP/6-311++G** levels. Analysis of the structural changes caused by substituting the NO(2) and the electronic structures, such as electron localizati...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2018
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9079922/ https://www.ncbi.nlm.nih.gov/pubmed/35540731 http://dx.doi.org/10.1039/c7ra13476b |