高等学校化学学报 ›› 2020, Vol. 41 ›› Issue (7): 1537-1543.doi: 10.7503/cjcu20200115

• 有机化学 • 上一篇    下一篇

十二氢十二硼酸双(二烷基-5-氨基四唑)盐的晶体结构及性能分析

孟令超1,绳利丽1,单自兴1,2,杨荣杰1,*(),周智明3   

  1. 1.北京理工大学材料学院, 北京 100081
    2.武汉大学化学学院, 武汉 430072
    3.北京理工大学化学与化工学院, 北京 100081
  • 收稿日期:2020-03-03 出版日期:2020-07-10 发布日期:2020-04-26
  • 通讯作者: 杨荣杰 E-mail:yrj@bit.edu.cn
  • 基金资助:
    中国人民解放军装备发展创新项目(71314093)

Crystal Structure Analysis and Properties of Bis(dialkyl-5-aminotetrazolium) Dodecahydrododecanoates

MENG Lingchao1,SHENG Lili1,SHAN Zixing1,2,YANG Rongjie1,*(),ZHOU Zhiming3   

  1. 1. School of Materials Science & Engineering, Beijing Institute of Technology, Beijing 100081, China
    2. Chemistry and Molecular Science College, Wuhan University, Wuhan 430072, China
    3. School of Chemistry & Chemical Engineering, Beijing Institute of Technology, Beijing 100081, China
  • Received:2020-03-03 Online:2020-07-10 Published:2020-04-26
  • Contact: Rongjie YANG E-mail:yrj@bit.edu.cn
  • Supported by:
    † Fund of PLA’s Equipment Development Department, China(71314093)

摘要:

制备了11种十二氢十二硼酸双(二烷基-5-氨基四唑)盐晶体, 采用X射线单晶衍射仪对其单晶结构进行了表征, 利用EXPLO5软件计算了11种化合物的爆轰性能. 结果表明, 11种化合物的密度在1.097~1.229 g/cm3之间, 当取代基位置相同时, 随着烷基取代基碳原子数的增大化合物的密度下降; 这些盐晶体的空间晶型主要受取代基位置的影响, 晶体结构有三斜晶系和单斜晶系2种; 晶胞尺寸与晶胞内分子数有关, 化合物中阳离子取代烷基中碳原子的个数对与四唑相连的C—N键长无明显影响. 对于同一取代位置的化合物, 生成热和爆热随着烷基取代基的碳原子数的增多而下降.

关键词: 十二氢十二硼酸双(二烷基-5-氨基四唑)盐, 单晶衍射, 密度, 爆轰参数

Abstract:

Eleven kinds of bis(dialkyl-5-aminotetrazolium) dodecadodecaborates were prepared, their crystal structures were characterized by X-ray single crystal diffractometer. The detonation properties of the compounds were calculated using EXPLO5 software. The results showed that the densities of eleven compounds were between 1.097—1.229 g/cm3. The spatial crystal forms were mainly affected by the position of the substituents. The crystal structures belonged two types, which were triclinic and monoclinic. The unit cell size was related to the number of molecules in cell, the number of carbon atoms in the cation-substituted alkyl group had no significant effect on the length of the C—N connected to the tetrazole. For compounds with the same substitution position, the heat of formation and explosion heat decrease with the increase of the number of carbon atoms in the alkye substituent.

Key words: Bis(dialkyl-5-aminotetrazolium) dodecadodecaborate, Single crystal diffraction, Density, Detonation parameter

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