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Theoretical Studies on Structures and Relative Stability for Polynitrohexaazaadamantanes
Xiao-juan Xu,He-ming Xiao*,Gui-xiang Wang,Xue-hai Ju
Author NameAffiliationE-mail
Xiao-juan Xu Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China;Department of Chemistry, Yancheng Normal School, Yancheng 224002, China  
He-ming Xiao* Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China xiao@mail.njust.edu.cn 
Gui-xiang Wang Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China  
Xue-hai Ju Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China  
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.
Key words:  Polynitrohexaazaadamantane, Density functional theory, Sensitivity, Oxygen balance, Mulliken population
FundProject:
多硝基六氮杂金刚烷结构和相对稳定性的理论研究
许晓娟  ,肖鹤鸣*  ,王桂香    ,居学海
摘要:
基于密度泛函理论,在B3LYP/6-31G*水平下分别计算了潜在高能量密度化合物(HEDC)多硝基六氮杂金刚烷(PNHAAs)的结构,包括总能量、几何结构、氧平衡、偶极矩等.通过研究PNHAAs的结构参数,如N-NO2最大键长、N-NO2键的最小Mulliken集居数、-NO2所带最小负电荷、氧平衡,预测了10个标题物的相对稳定性或感度(起爆的难易程度.感度越高,化合物的稳定性越低).结果发现,这四个参数基本上能得到一致的结论:随着硝基数目的增加,标题物的稳定性降低.氧平衡不能判别同分异构体的相对稳定性,但总能量和偶极矩可较好地判别同分异构体的相对稳定性.
关键词:  多硝基氮杂金刚烷  密度泛函理论  感度  氧平衡  Mulliken集居数
DOI:10.1360/cjcp2006.19(5).395.6
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