| 六硝基六氮杂三环十二烷的结构和性能--HEDM分子设计 |
| |
| 作者单位： | 南京理工大学化学系,南京,210094;南京理工大学化学系,南京,210094;南京理工大学化学系,南京,210094;南京理工大学化学系,南京,210094 |
| |
| 摘 要： |
|
| 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 |
Structures and Properties of Hexanitrohexaazatricyclododecane--Molecular Design of HEDM |
| |
| Authors: | Qiu Ling Xiao Heming Ju Xuehai Gong Xuedong |
| |
| Institution: | {{each article.affiliations aff i}}
{{if aff.addressEn && aff.addressEn != ""}}
{{if aff.label && aff.label != "" && article.affiliations.length != 1}}{{@ aff.label}}.{{/if}}{{@ aff.addressEn}}{{/if}}
{{/each}} |
| |
| 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. |
| |
| Keywords: | Hexanitrohexaazatricyclododecane Density functional theory Electronic structure IR spectra Thermodynamic properties Detonation properties |
| 本文献已被 万方数据 等数据库收录！ |
| 点击此处可从《化学物理学报(中文版)》浏览原始摘要信息 |
| 点击此处可从《化学物理学报(中文版)》下载免费的PDF全文 |
