Theoretical Study of the Structure,Mechanism of Detonation Initiation and Stability of Transition Metal Carbohydrazide Nitrates  

作　　者：黄辉胜 张同来 张胜涛 张建国 吴兴发 徐建华 

机构地区：[1]College of Materials Science and Engineering, Chongqing University [2]State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology [3]College of Chemistry and Chemical Engineering, Yangtze Normal University

出　　处：《Chinese Journal of Structural Chemistry》2013年第10期1491-1496,共6页结构化学（英文）

基　　金：supported by the National Natural Science Foundation of China(No.20471008);the Natural Science Foundation of Chongqing(No.cstc2011jjA50013);the Chongqing Municipal Commission of Education(No.KJ111310)

摘　　要：The geometric structure, mechanism of detonation initiation and stability of transition metal carbohydrazide （CHZ） nitrates are investigated via density functional theory. The obtained results show that the Heyd-Scuseria-Ernzerhof （HSE） functional yields the most accurate geometry. The initiating reaction of detonation in [Mn（CHZ）3]（NO3）2 and [Zn（CHZ）3]（NO3）2 is the formation of NO3 radicals. The calculated heat of formation and energy gap predict that the Mn and Zn complexes, which have the half-filled （3d5） and full-filled （3d10） electron configurations for the transition metal ions, respectively are more stable than the Co, Ni and Cu complexes. This indicates that the electron configuration of transition metal ion plays an important role in the stabilities of these energetic complexes.The geometric structure, mechanism of detonation initiation and stability of transition metal carbohydrazide （CHZ） nitrates are investigated via density functional theory. The obtained results show that the Heyd-Scuseria-Ernzerhof （HSE） functional yields the most accurate geometry. The initiating reaction of detonation in [Mn（CHZ）3]（NO3）2 and [Zn（CHZ）3]（NO3）2 is the formation of NO3 radicals. The calculated heat of formation and energy gap predict that the Mn and Zn complexes, which have the half-filled （3d5） and full-filled （3d10） electron configurations for the transition metal ions, respectively are more stable than the Co, Ni and Cu complexes. This indicates that the electron configuration of transition metal ion plays an important role in the stabilities of these energetic complexes.

关 键 词：energetic material density functional theory mechanism of detonation initiation electronic structure STABILITY 

分 类 号：O627[理学—有机化学]