caa a22 4500 605511233 CHVBK 20210128100650.0 cr unu---uuuuu 210128e20150901xx s 000 0 eng 10.1007/s00894-015-2766-2 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2766-2 The stability and decomposition mechanism of the catenated nitrogen compounds [Elektronische Daten] [Xiuxiu Zhao, Cai Qi, Rubo Zhang, Shaowen Zhang, Shenghua Li, Siping Pang] 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. Graphical Abstract The hunt of stable catenated nitrogen atom chains. The ring-opening of the triazole ring results in the hybridization of N atom changing from sp2 to sp. The lower reaction barrier of the N2 release reaction results in the poorer thermal stability of 1,1'-azobis(1,2,3-triazole) and 1,1'-azobis(tetrazole). Springer-Verlag Berlin Heidelberg, 2015 Decomposition mechanism nationallicence Nitrogen chains nationallicence Poly-nitrogen compounds nationallicence Stability nationallicence Zhao Xiuxiu School of Material Science & Engineering, State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, 100081, Beijing, People's Republic of China aut Qi Cai China North Industries Group Corporation, 100089, Beijing, People's Republic of China aut Zhang Rubo School of Chemistry, Beijing Institute of Technology, 100081, Beijing, People's Republic of China aut Zhang Shaowen School of Chemistry, Beijing Institute of Technology, 100081, Beijing, People's Republic of China aut Li Shenghua School of Material Science & Engineering, State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, 100081, Beijing, People's Republic of China aut Pang Siping School of Material Science & Engineering, State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, 100081, Beijing, People's Republic of China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-6 1610-2940 21:9<1 2015 21 894 https://doi.org/10.1007/s00894-015-2766-2 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2766-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Zhao Xiuxiu School of Material Science & Engineering, State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, 100081, Beijing, People's Republic of China aut NATIONALLICENCE 700 1- Qi Cai China North Industries Group Corporation, 100089, Beijing, People's Republic of China aut NATIONALLICENCE 700 1- Zhang Rubo School of Chemistry, Beijing Institute of Technology, 100081, Beijing, People's Republic of China aut NATIONALLICENCE 700 1- Zhang Shaowen School of Chemistry, Beijing Institute of Technology, 100081, Beijing, People's Republic of China aut NATIONALLICENCE 700 1- Li Shenghua School of Material Science & Engineering, State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, 100081, Beijing, People's Republic of China aut NATIONALLICENCE 700 1- Pang Siping School of Material Science & Engineering, State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, 100081, Beijing, People's Republic of China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-6 1610-2940 21:9<1 2015 21 894