A DFT study on the structure and property of novel nitroimidazole derivatives as high energy density materials
| Autor: | Hui Li, Peng Lian, Huan Huo, Yanan Li, Bozhou Wang, Wei-Peng Lai |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Detonation velocity
Structure (category theory) Detonation Thermodynamics 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics Ring (chemistry) 01 natural sciences Biochemistry 0104 chemical sciences chemistry.chemical_compound chemistry Computational chemistry Energy density Molecule Imidazole Density functional theory Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | Computational and Theoretical Chemistry. 1118:39-44 |
| ISSN: | 2210-271X |
| DOI: | 10.1016/j.comptc.2017.08.031 |
| Popis: | Six novel nitroimidazole derivatives as high energy density materials were designed through modify the imidazole ring’s structure with the energetic groups. Their performances were estimated by the density functional theory method, thermodynamics and empirical formulae. All calculations were finished using B3LYP method with 6–31++g (d, p) level of theory. Results show that all of six molecules exhibit good performance. Especially, M4 has excellent comprehensive performances as a potential HEDM. Its crystal density is 1.96 g cm −3 , detonation velocity is 9516 m s −1 , detonation pressure 42.2 GPa, and impact sensitivity h 50 is 13 cm. |
| Databáze: | OpenAIRE |
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