摘要
Through theoretical calculation and experimental data, the decomposition mechanism of the N,N’-azo azole poly-nitrogen compounds were obtained. The compounds with the decomposition caused by the rupture of the -N-N=N-N- bridge are more stable than the ones with the ring-opening decomposition mechanisms. The catenated -N-N=N-N- bridge can strengthen the stability of the nitrogen chain. Preventing the hybridization change of the N atom where the ring-opening reaction occurs is essential for the nitrogen chain elongation on the ring system. Moreover, the introduction of energetic substituents like nitro group can further improve the performances of poly-nitrogen compounds; and such a modification should be based on a stable poly-nitrogen backbone. [Figure not available: see fulltext.]
源语言 | 英语 |
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文章编号 | 223 |
期刊 | Journal of Molecular Modeling |
卷 | 21 |
期 | 9 |
DOI | |
出版状态 | 已出版 - 11 9月 2015 |