Xiao-juan Xu, He-ming Xiao, Gui-xiang Wang, Xue-hai Ju. Theoretical Studies on Structures and Relative Stability for Polynitrohexaazaadamantanes[J]. Chinese Journal of Chemical Physics , 2006, 19(5): 395-400. doi: 10.1360/cjcp2006.19(5).395.6
Citation: Xiao-juan Xu, He-ming Xiao, Gui-xiang Wang, Xue-hai Ju. Theoretical Studies on Structures and Relative Stability for Polynitrohexaazaadamantanes[J]. Chinese Journal of Chemical Physics , 2006, 19(5): 395-400. doi: 10.1360/cjcp2006.19(5).395.6

Theoretical Studies on Structures and Relative Stability for Polynitrohexaazaadamantanes

doi: 10.1360/cjcp2006.19(5).395.6
Funds:  This work was supported by the National Natural Science Foundation of China (No.10576016 and No. 10576030).
  • Received Date: 2005-11-07
  • The density function theory at the B3LYP/6-31G* level was employed to study the structures, including the total energies (EZPE), the geometries, the oxygen balances (OB100), the dipole moments, of polynitrohexaazaadamantanes (PNHAAs) and the potential candidates of high energy density compounds (HEDCs).The structural parameters of PNHAAs, such as the the maximum N-NO2 bond length (LBmax), the least N-N Mulliken population (BN-N), the least negative charge on the nitro group (QNO2) and OB100, were studied to predict their relative stability or sensitivity (the easiness for initiating a detonation, high sensitivity means low stability). It was found that the same conclusion was drawn from the four parameters.With the number of nitro groups increasing, the stabilities of these compounds decrease. OB100 failed in identifying the isomers, but the EZPE energy and the dipole moment were considered to give more reliable results for the isomers.
  • 加载中
  • 加载中
通讯作者: 陈斌, bchen63@163.com
  • 1. 

    沈阳化工大学材料科学与工程学院 沈阳 110142

  1. 本站搜索
  2. 百度学术搜索
  3. 万方数据库搜索
  4. CNKI搜索

Article Metrics

Article views(1158) PDF downloads(748) Cited by()

Proportional views
Related

Theoretical Studies on Structures and Relative Stability for Polynitrohexaazaadamantanes

doi: 10.1360/cjcp2006.19(5).395.6
Funds:  This work was supported by the National Natural Science Foundation of China (No.10576016 and No. 10576030).

Abstract: The density function theory at the B3LYP/6-31G* level was employed to study the structures, including the total energies (EZPE), the geometries, the oxygen balances (OB100), the dipole moments, of polynitrohexaazaadamantanes (PNHAAs) and the potential candidates of high energy density compounds (HEDCs).The structural parameters of PNHAAs, such as the the maximum N-NO2 bond length (LBmax), the least N-N Mulliken population (BN-N), the least negative charge on the nitro group (QNO2) and OB100, were studied to predict their relative stability or sensitivity (the easiness for initiating a detonation, high sensitivity means low stability). It was found that the same conclusion was drawn from the four parameters.With the number of nitro groups increasing, the stabilities of these compounds decrease. OB100 failed in identifying the isomers, but the EZPE energy and the dipole moment were considered to give more reliable results for the isomers.

Xiao-juan Xu, He-ming Xiao, Gui-xiang Wang, Xue-hai Ju. Theoretical Studies on Structures and Relative Stability for Polynitrohexaazaadamantanes[J]. Chinese Journal of Chemical Physics , 2006, 19(5): 395-400. doi: 10.1360/cjcp2006.19(5).395.6
Citation: Xiao-juan Xu, He-ming Xiao, Gui-xiang Wang, Xue-hai Ju. Theoretical Studies on Structures and Relative Stability for Polynitrohexaazaadamantanes[J]. Chinese Journal of Chemical Physics , 2006, 19(5): 395-400. doi: 10.1360/cjcp2006.19(5).395.6

Catalog

    /

    DownLoad:  Full-Size Img  PowerPoint
    Return
    Return