title: Bis(4-nitraminofurazanyl-3-azoxy)azofurazan and Derivatives: 1,2,5-Oxadiazole Structures and High-Performance Energetic Materials.
abstract: Bis(4-nitraminofurazanyl-3-azoxy)azofurazan (1) and ten of its energetic salts were prepared and fully characterized. Computational analysis based on isochemical shielding surface and trigger bond dissociation enthalpy provide a better understanding of the thermal stabilities for nitramine-furazans. These energetic compounds exhibit good densities, high heats of formation, and excellent detonation velocity and pressure. Some representative compounds, for example, 1 (vD : 9541 m s(-1) ; P: 40.5 GPa), and 4 (vD : 9256 m s(-1) ; P: 38.0 GPa) exhibit excellent detonation performances, which are comparable with current high explosives such as RDX (vD : 8724 m s(-1) ; P: 35.2 GPa) and HMX (vD : 9059 m s(-1) ; P: 39.2 GPa).
authors: Research Center of Energetic Materials Genome Science, Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang, 621900, China.
authors: Yuji
authors: Y
authors: Liu
authors: School of Materials Science and Engineering, Harbin Institute of Technology, Shenzhen, 518055, China. jzhang@uidaho.edu.|Department of Chemistry, University of Idaho, Moscow, ID, 83844-2343, USA. jzhang@uidaho.edu.
authors: Jiaheng
authors: J
authors: Zhang
authors: Research Center of Energetic Materials Genome Science, Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang, 621900, China.
authors: Kangcai
authors: K
authors: Wang
authors: Research Center of Energetic Materials Genome Science, Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang, 621900, China.
authors: Jinshan
authors: J
authors: Li
authors: Research Center of Energetic Materials Genome Science, Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang, 621900, China. qinghuazhang@caep.cn.
authors: Qinghua
authors: Q
authors: Zhang
authors: Department of Chemistry, University of Idaho, Moscow, ID, 83844-2343, USA. jshreeve@uidaho.edu.
authors: Jean'ne M
authors: 0000-0001-8622-4897
authors: JM
authors: Shreeve
keywords: computational chemistry; energetic materials; heats of formation; heterocycles; structure elucidation