高能量密度化合物TNBIW性能的理论计算  

Theoretical Calculation on Performance of High Energetic Density Compound TNBIW

作　　者：廉鹏[1] 来蔚鹏[1] 葛忠学[1] 王伯周[1] 王锡杰[1] 

机构地区：[1]西安近代化学研究所,陕西西安710065

出　　处：《火炸药学报》2014年第4期50-53,共4页Chinese Journal of Explosives & Propellants

基　　金：国防基础科研计划资助(B0920110005)

摘　　要：设计了一种新型高能量密度化合物2,6,8,12-四硝基-4,10-二(硝基氧化偶氮基)-2,4,6,8,10,12-六氮杂异伍兹烷(TNBIW)。采用B3LYP法在6-31G**基组水平上对其结构进行了优化,得到其稳定的几何构型,在振动分析的基础上求得体系的振动频率和IR谱。采用Monte-Carlo法、Politzer推导的公式、Kamlet-Jacobs公式和VLW方程估算了密度、生成焓及爆轰性能。利用逆合成分析法设计了合成路线。结果表明,TNBIW笼形环与CL-20笼形环结构相似,但由于笼形结构更加扭曲,其结构稳定性较CL-20有所降低;键离解能(BDE)为124.71kJ/mol,稳定性良好;预估密度2.025g/cm3,爆轰性能优于HMX,与CL-20相当,是一种爆炸性能良好的潜在含能化合物。A novel high-energy density compound,2,6,8,12-tetrenitro-4,10-bis （nitro-NNO-azoxy）-2,4,6,8,10, 12-hexaazaisowurtzitane （TNBIW）was designed.Its structure was optimized at the 6-31G＊＊ basis set level using B3LYP method.Its performance was calculated and the stable geometry of the compound was obtained.The vibra-tional frequencies and IR spectrum were obtained on the basis of vibrational analysis.The density and enthalpy of formation of the compound were calculated theoretically by a Monte-Carlo method and prediction formula presented by Politzer respectively.Its detonation velocity and detonation pressure were predicted by the formulae of Kamlet-Jacobs and VLW.The inverse synthetic analysis method was carried out to design a feasible synthetic route.The re-sults show that the structure of TNBIW is similar with CL-20,and the stability of its structure is lower than that of CL-20 because of more twisty structure.The bond dissociation energy （BDE）is 124.71 kJ＆#183;mol-1 ,having good sta-bility.Its detonation properties are superior to HMX and equivalent to CL-20,showing that it is a potential energet-ic compound with desirable explosive properties.

关 键 词：量子化学 高能量密度 几何构型 爆轰性能 TNBIW 笼形结构 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] X93[环境科学与工程—安全科学]