CHINESE JOURNAL OF ENERGETIC MATERIALS
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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
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作者单位:

四川大学化学学院,四川大学化学学院,中国工程物理研究院化工材料研究所,中国工程物理研究院化工材料研究所,四川大学化学学院

作者简介:

何玲(1980-),女,副教授,主要从事功能材料研究。e-mail: lhe@scu.edu.cn

通讯作者:

陶国宏(1978-),男,副教授,主要从事含能材料和离子液体研究。e-mail: taogh@scu.edu.cn

基金项目:

国家自然科学基金(21103116)


Structure and Properties of Furazano[3,4-e]-1,2,3,4-tetrazine-1,3-dioxide
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Affiliation:

College of Chemistry,Sichuan University,College of Chemistry,Sichuan University,Institute of Chemical Materials,CAEP,Institute of Chemical Materials,CAEP,College of Chemistry,Sichuan University

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    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。

    Abstract:

    Furazano[3, 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.

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何玲,董琳琳,张光全,等.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. DOI:10.3969/j. issn.1006-9941.2012.06.007.
HE Ling, DONG Lin-lin, ZHANG Guang-quan, et al. 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. DOI:10.3969/j. issn.1006-9941.2012.06.007.

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  • 收稿日期: 2012-09-07
  • 最后修改日期: 2012-10-25
  • 录用日期: 2012-11-02
  • 在线发布日期: 2012-12-25
  • 出版日期: