Polynitro-acetone, dimethyl ether, and dimethylamine: a series of potential green and powerful oxidants for propellants

• Published in: Journal of molecular modeling 2020-12, Vol.26 (12), p.347-347, Article 347
• Main Authors: Zhu, Jie, Zhu, Peng-wei, Du, Qi-xuan, Wang, Peng-cheng
• Format: Article
• Language: English
• Subjects: Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Molecular Medicine; Original Paper; Theoretical and Computational Chemistry
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-020-04613-z

With the purpose of searching novel, green and energetic oxidants, polynitro-acetone, polynitro-dimethyl ether, and polynitro-dimethylamine are designed as potential powerful oxidants and energetic materials in this work. Their optimized molecular geometries and electronic structures are calculated using density functional theory at m062x/6-311G++(d,p) level. Based on these results, heat of formation (HOF), detonation energy (Q), detonation velocity (D), and detonation pressure (P) are further evaluated. It is found that the oxygen-rich and chlorine-free compounds with 5 to 6 NO 2 groups in molecule can be used as the potential energetic oxidants with high oxygen balance, while those with 3 to 4 NO 2 groups are suitable for high-density energetic materials. Furthermore, stability correlations of all the compounds are established according to calculated bond order, natural bond orbital (NBO), bond dissociation enthalpies (BDE), and energy gaps (ΔE LUMO–HOMO ). Finally, burning rate is also calculated to show their potential application as oxidants in propellants. Graphical abstract