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Structures and Properties of Hexanitrohexaazatricyclododecane——Molecular Design of HEDM
Qiu Ling,Xiao Heming*, Ju Xuehai,Gong Xuedong
Author NameAffiliationE-mail
Qiu Ling Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094  
Xiao Heming* Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094 xiao@mail.Njust.edu.cn 
Ju Xuehai Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094  
Gong Xuedong Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094  
Abstract:
The compound Hexanitrohexaazatricyclododecane was designed and calculated by using the density functional theory method at the B3LYP/6-31G level. According to the calculated results, there are two optimized conformational structures, boat (α) and chair (β). It is found that the former is more stable based on the analysis of total energies, frontier molecular orbital energies and Mulliken populations. The IR spectra were obtained and assigned by means of normal-mode analyses. Thermodynamic properties at 200-800 K were provided using the statistical thermodynamics method. Finally, the detonation velocity and detonation pressure were predicted by Kamlet formula based on the calculated theory density and heat of formation. The predicted detonation velocity and detonation pressure of α conformer are 9.46 km/s and 41.74 GPa, while those of β are 9.34 km/s and 40.02 GPa, respectively.
Key words:  Hexanitrohexaazatricyclododecane, Density functional theory, Electronic structure, IR spectra, Thermodynamic properties, Detonation properties
FundProject:
六硝基六氮杂三环十二烷的结构和性能——HEDM分子设计
邱玲,肖鹤鸣*,居学海,贡雪东
摘要:
用密度泛函理论B3LYP方法,在6-31G**基组水平下设计和计算了高能量密度化合物六硝基六氮杂三环十二烷的结构和性质.由分子总能量、前线轨道能级和键集居数等电子结构参数,判别船式(α)比椅式(β)构象稳定.求得其IR谱频率和强度并作归属,报道了200~800K体系的热力学性质.基于理论计算密度和生成热,运用Kamlet公式预示了标题物的爆速和爆压,α构象的爆速和爆压分别为9.46km/s和41.74 GPa,β构象则稍低些,分别为9.34 km/s和40.02 GPa.
关键词:  六硝基六氮杂三环十二烷  密度泛函理论  电子结构  IR谱  热力学性质  爆轰性质
DOI:10.1088/1674-0068/18/4/541-546
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