Ab Initio Study of Structure and Stability of Octaazapentalene(N8)and Its Protonated Species
Polynitrogen high-energy-density compounds is new type of high-energy-density material(HEDM).In recent years,polynitrogen compounds have been reported in numerous literatures because of their numerous advantages,such as detonation initiation chemicals and gas generation.The components,whether or not they are synthesized in the laboratory,are highly dependent on its kinetic stability.In this paper,the structure and stability of octaazapentalene(N8)are investigated by using the density functional theory(DFT-B3LYP/6-311+G(3df,2p))and the decomposition transition states.Corresponding energy values(13.7 kcal · mol-1 <20kcal · mol-1),we find that it is not easy to exist in the laboratory.In order to improve its kinetic stability,we can reduce the density of electron cloud in the octaazapentalene(N8)through protonation,then it will generate protonated species(N8H+andN8H2 2+).The result show that the stability of N8H+is higher than the stability of octaazapentalene(N8),and the side of octaazapentalene(N8)added with single protonated H+is more stable than the one without H+which destroy the symmetry of octaazapentalene(N8),so N8H+also cannot be stable in laboratory.The stability of N8H2 2+is higher than the stability of N8H+,the structure of N8H2 2+is symmetry.Among the isomer of N8H2 2+,The lowest dissociation barrier of N8H2 2+-A structure is 47.1 kcal · mol-1 which is much larger than the 20 kcal· mol-1.Therefore,N8H2 2+-A can be synthesized and stably exists in the laboratory.
Shu-song LI Guo-hua ZHANG Zhi-hui ZHANG
Harbin University of Science and Technology,School of Science,Material Physics Harbin,China
国际会议
上海
英文
518-524
2017-12-30（万方平台首次上网日期，不代表论文的发表时间）