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呋咱并[3,4-e]-1,2,3,4-四嗪-1,3-二氧化物(FTDO)分子结构及性质的理论研究
引用本文:何玲,董琳琳,张光全,谭碧生,黄明,陶国宏.呋咱并[3,4-e]-1,2,3,4-四嗪-1,3-二氧化物(FTDO)分子结构及性质的理论研究[J].含能材料,2012,20(6):693-696.
作者姓名:何玲  董琳琳  张光全  谭碧生  黄明  陶国宏
作者单位:1. 四川大学化学学院,四川成都,610064
2. 中国工程物理研究院化工材料研究所,四川绵阳,621900
基金项目:国家自然科学基金(21103116)
摘    要:采用密度泛函方法在B3LYP/6-31+G(d,p)水平上对呋咱并3,4-e]-1,2,3,4-四嗪-1,3-二氧化物(FTDO)的结构进行了优化,并分析了其红外振动吸收,计算得到FTDO密度为1.860 g.cm-3,氧平衡为-10.25%,生成焓为661.0 kJ.mol-1。以FTDO为单质炸药计算得到其爆容为718 L.kg-1,爆速达9493 m.s-1,爆压达40.76 GPa。与现有的高能量密度材料HMX比较,密度和爆容小于HMX,其余性能均优于HMX。

关 键 词:计算化学  呋咱并[3  4-e]-1  2  3  4-四嗪-1  3-二氧化物(FTDO)  密度泛函方法  分子结构  生成焓  爆炸性能
收稿时间:9/7/2012 12:00:00 AM
修稿时间:2012/10/25 0:00:00

Structure and Properties of Furazano[3,4-e]-1,2,3,4-tetrazine-1,3-dioxide
HE Ling,DONG Lin-lin,ZHANG Guang-quan,TAN Bi-sheng,HUANG Ming and TAO Guo-hong.Structure and Properties of Furazano[3,4-e]-1,2,3,4-tetrazine-1,3-dioxide[J].Chinese Journal of Energetic Materials,2012,20(6):693-696.
Authors:HE Ling  DONG Lin-lin  ZHANG Guang-quan  TAN Bi-sheng  HUANG Ming and TAO Guo-hong
Affiliation:1(1.College of Chemistry,Sichuan University,Chengdu 610064,China;2.Institute of Chemical Materials,CAEP,Mianyang 621900,China)
Abstract:Furazano3, 4-e]-1, 2, 3, 4-tetrazine-1, 3-dioxide(FTDO) was investigated by theoretical methods. Its optimized geometry structure, IR spectrum, and heat of formation were calculated using density functional theory with B3LYP/6-31+G(d, p) level and G2 method. The density and oxygen balance of FTDO were also estimated theoretically. The density is 1.860 g·cm-3, oxygen balance is -10.25%. The heat of formation of FTDO is 661.0 kJ·mol-1. The explosion parameters of FTDO were calculated and compared with that of HMX. The specific volume of explosion, detonation velocity, and detonation pressure of FTDO are 718 L·kg-1, 9493 m·s-1, and 40.76 GPa respectively. Except for the density and specific volume of explosion, all of other properties of FTDO are better than those of HMX.
Keywords:
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