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

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.

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

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.