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化学学报
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化学学报 ›› 2006, Vol. 64 ›› Issue (2): 158-162. 上一篇    下一篇

研究论文

3,4-二氨基呋咱基氧化呋咱的制备及晶体结构研究

王军   

  1. 中国工程物理研究院化工材料所(四川省绵阳市科学城919-311信箱)
  • 投稿日期:2005-05-24 修回日期:2005-08-24 发布日期:2006-01-28
  • 通讯作者: 王军

Study on the Preparation and Crystal Structure of 3,4-Diaminofurazanofuroxan

  • Received:2005-05-24 Revised:2005-08-24 Published:2006-01-28

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被引次数

31

首次通过3-氨基-4-氯肟基呋咱在热作用下脱HCl、[4+2]关环反应制备了新型呋咱（氧化呋咱）类含能化合物－3,4-二氨基呋咱基氧化呋咱(DAFF)，并培养出了DAFF单晶。用X射线单晶衍射、元素分析和红外对其分子结构进行了表征。测试结果表明：DAFF晶体属三斜晶系， 空间群P 1，a=0.6400(4)nm，b=1.0609(8)nm，c=1.4634(7)nm，=83.53(5)，=87.27(4)，=77.74(5)，V=0.9645(11)nm3，Z=4，Dc=1.737g.cm-3，F(000)=512，μ(Mo K)=0.149mm-1；R1=0.0568，wR2=0.1137。DAFF分子不共面，三环面扭曲，面间夹角为27.18（1.99）和30.48（2.07），晶体中存在分子内和分子间氢键。

关键词: 含能化合物, 呋咱（氧化呋咱）, 3,4 -二氨基呋咱基氧化呋咱（DAFF）, 制备, 晶体结构

A new furazano(furoxano) energetic compound – 3,4-diaminofurazanofuroxan(DAFF) was first prepared under thermal conditions by losing HCl followed by [4+2] ring-close reaction of 3-amino-4-chloroximinofurazan. Its single crystal was cultivated and X-ray single crystal diffraction, IR and elemental analysis measurement characterized the structure of it. Its crystal is triclinic, space group P 1 with crystal parameters as: a=0.6400(4)nm，b=1.0609(8)nm，c=1.4634(7)nm，=83.53(5)，=87.27(4)，=77.74(5)，V=0.9645(11)nm3，Z=4，Dc=1.737g.cm-3，F(000)=512，μ(Mo K)=0.149mm-1；R1=0.0568，wR2=0.1137。The obtained results indicate that DAFF is not a kind of planar molecule, the three ring-planes twist with the two clamp-angles between them are 27.18（1.99） and 30.48（2.07） .There are hydrogen bonds in molecule and among molecules in crystal.

Key words: energetic compound, furazans(furoxans), 3,4-diaminofurazanofuroxan(DAFF), preparation, crystal structure