title: Synthesis and theoretical studies on nitrogen-rich salts of bis[4-nitraminofurazanyl-3-azoxy]azofurazan (ADNAAF).
abstract: Multi-furazan compounds bis[4-nitramino- furazanyl-3-azoxy]azofurazan (ADNAAF) and its derivatives were first synthesized by our research group, and their structures were characterized by IR,1H-NMR,13C-NMR spectrums, and element analysis. ADNAAF was synthesized by nitration reaction of bis[4-aminofurazanyl-3-azoxy]azofurazan (ADAAF), and then reacted with ammonium hydroxide, hydrazine hydrate, and guanidine nitrate to obtain three salts marked as salt 1, 2, and 3, respectively. The thermal stabilities of the three salts were supported by the results of DSC analysis, which shows the decomposition temperatures are all above 190 °C. Their densities, enthalpies of formation, and detonation properties were studied by density functional theory (DFT) method. Salt 1 has the best detonation pressure (P), 37.42 GPa, and detonation velocity (D), 8.88 km/s, while salt 2 has the best nitrogen content and heat of detonation (Q), 1.27 kcal mol-1. The detonation properties of salt 1 is similar to that of 1,3,5-trinitro-1,3,5-triazineane (RDX). It means that the ammonium cation can provide the better D and P than the cation of hydrazine and guanidine. The three cations offer the enthalpies of formations in the order of hydrazinium > guanidinium > ammonium. Graphical Abstract Nitrogen-rich salts of bis[4-nitraminofurazanyl-3-azoxy]azofurazan(ADNAAF).
authors.affiliation: Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094, China.
authors.forename: Chunmei
authors.initials: C
authors.lastname: Zheng
authors.affiliation: Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094, China.
authors.forename: Yuting
authors.initials: Y
authors.lastname: Chu
authors.affiliation: Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094, China.
authors.forename: Liwen
authors.initials: L
authors.lastname: Xu
authors.affiliation: Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094, China.
authors.forename: Wu
authors.initials: W
authors.lastname: Lei
authors.affiliation: Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094, China. 1550545520@qq.com.
authors.forename: Fengyun
authors.initials: F
authors.lastname: Wang
authors.affiliation: Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094, China. dong7321@163.com.
authors.forename: Mingzhu
authors.initials: M
authors.lastname: Xia
keywords: ADNAAF; DFT; Detonation properties; Enthalpy of formation; Nitrogen-rich salts