摘要
新设计一种高能量密度化合物3-硝基氧化偶氮基-4-硝氨基吡嗪并-4',6'-二氧化-1',2',3',4'-四嗪(简称NAPTDO)。采用B3LYP法,在6-31G**基组水平上对其结构进行了优化,计算了其性能,得其稳定的几何构型;在振动分析的基础上求得体系的振动频率、IR谱,采用Monte-Carlo法计算了密度,利用Polizer等推导的固相生成焓预估公式估算了生成焓,使用Kamlet-Jacobs公式和VLW方程预估了爆轰性能。结果表明:NAPTDO由四嗪环并吡嗪环构成,2个环几乎在同一个平面内,形成离域大π键,硝基氧化偶氮基与吡嗪环呈一定夹角,且硝基不稳定,易脱落;NAPTDO预估性能与HMX和CL-20相比较,其密度(2.002g·cm^(-3))、爆速(9569 m·s^(-1))和爆压(50.18 GPa)均高于HMX,略高(或基本相当)于CL-20。
A novel high-energy density compound -- 3-（nitro-NNO-azoxy）-4-nitraminopyrazine -l＇,2＇,3＇,4＇-tetrazine-4＇,6＇-di-N-oxide （NAPTDO） was designed. The stable geometry of the compound was optimized at B3LYP/6-31G＊＊ theoretical level. Its vibrational 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 also predicted by the formulae of Kamlet-Jacobs and VLW. The results show that the structure of NAPTDO is composed of the tetrazine and pyrazine cycles, and the two cycles are almost on same plane to become a delocalized π bond. The N-N bond in the nitro-NNO-azoxy group is easily broken. The density, detonation velocity, detonation pressure and detonation heat are 2.002 g.cm-3, 9569 （9427） m.s-1, 50.18 （41.91） Gpa and 6619 kJ/kg, respectively. Its detonation properties are superior to HMX and equivalent to CL-20. It is a potential energetic compound of desirable explosive properties.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2013年第12期1461-1464,共4页
Computers and Applied Chemistry
基金
国防基础科研计划资助项目(B0920110005)
关键词
高能量密度
几何构型
爆轰性能
量子化学
high energetic density
geometric configuration
detonation properties
quantum chemistry
