新型绿色起爆药硝氨基四唑钙(Ⅱ)五水化合物的晶体结构  

Crystal Structure of a Novel Green Initiating Explosive Calcium Nitriminotetrazolate Pentahydrate

作　　者：佟文超[1] 王士卫[1] 武碧栋[1] 杨利[1] 张同来[1] 

机构地区：[1]北京理工大学爆炸科学与技术国家重点实验室,北京100081

出　　处：《含能材料》2013年第5期578-582,共5页Chinese Journal of Energetic Materials

基　　金：爆炸科学与技术国家重点实验室基金(No.QNKT12-02和ZDKT10-01b);应用物理化学重点实验室基金(No.9140C3703051105和9140C370303120C37142)

摘　　要：用缓慢蒸发法制备了新型绿色起爆药硝氨基四唑钙(Ⅱ)五水化合物[Ca(NATZ)(H2O)5]的单晶。用X射线衍射仪表征其单晶结构。该晶体属三斜晶系,空间群为P1-,晶胞参数为:a=0.64803(13)nm,b=0.74328(16)nm,c=1.0348(2)nm,α=74.482(8)°,β=72.487(9)°,γ=74.755(9)°,V=0.44888(16)nm3,Z=4,Dc=2.050 g·cm-3。根据Ca(NATZ)(H2O)5的结构特征研究了它的分解机理。运用Gaussian 03程序,用HF6-311G和B3LYP6-311G方法对Ca(NATZ)(H2O)5进行了全优化几何构型和轨道能量分析。所得结果与前人实验研究结果一致:热稳定性差,且热分解失重主要为两个阶段。The single crystal of calcium nitriminotetrazolate pentahydrate I Ca（NATZ） （ H2O） 5 ] , a novel green initiating explosive was prepared by slow evaporation method. Its structure was characterized by a X-ray diffractometer. The crystal is triclinic, space group P1 with crystal parameters ofa=0.64803（13）nm, b=0.74328（16） nm, c=1.0348（2） nm, α =74.482（8）°, β= 72.487（9）°, γ=74.755（9）°, V=0.44888（16） nm3, Z=4, Dc=2.050 g. cm-3. On the basis of the structure characteristics of Ca（NATZ）（H20）s, its decomposition mechanism was studied. The full optimized geometry and orbital energy analysis of Ca（NATZ）（H20）s were performed with the HF6-311G and B3LYP-6-311G methods using the Gaussian03 program. Its thermal stability was studied. Rusults show there are two steps in its thermal decomposition which is agreed with expriments.

关 键 词：物理化学 起爆药 五水合硝氨基四唑钙(Ⅱ) 晶体结构 理论研究 

分 类 号：TQ560.1[化学工程—炸药化工]