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Computational Design of High Energy RDX-Based Derivatives: Property Prediction, Intermolecular Interactions, and Decomposition Mechanisms
A series of new high-energy insensitive compounds were designed based on 1,3,5-trinitro-1,3,5-triazinane (RDX) skeleton through incorporating -N(NO(2))-CH(2)-N(NO(2))-, -N(NH(2))-, -N(NO(2))-, and -O- linkages. Then, their electronic structures, heats of formation, detonation properties, and impact...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8659176/ https://www.ncbi.nlm.nih.gov/pubmed/34885779 http://dx.doi.org/10.3390/molecules26237199 |