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.
出处
《含能材料》
EI
CAS
CSCD
北大核心
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)
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
physical chemistry
initiating explosive
calcium nitriminotetrazolate pentahydrate
crystal structure
theoretical inves- tigation
