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- Pang, Si-Ping, et al. Show all 3 Authors
- RSC advances 2013 v.3 no.39 pp. 17741-17748
- azoles; chemical structure; heat production; models; nitrogen; nitrogen content; potential energy; thermal degradation; thermal stability
- ... 1,1′-Azobis(tetrazole) (N₁₀) as a potential eco-friendly material, has the highest nitrogen content among the azo-stabilized poly-nitrogen compounds. The detailed potential energy surface of N₁₀ was thoroughly investigated using M06-2X, MP2 and CCSD(T) calculations, and the main decomposition pathways were calculated by canonical transition state theory modeling. Amongst all the channels studied, ...