CAJ | 학술논문

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。
용완만증발법제비료신형록색기폭약초안기사서개（Ⅱ）오수화합물[Ca（NATZ）（H2O）5]적단정。용X사선연사의표정기단정결구。해정체속삼사정계，공간군위P1-，정포삼수위：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。근거Ca（NATZ）（H2O）5적결구특정연구료타적분해궤리。운용Gaussian 03정서，용HF6-311G화B3LYP6-311G방법대Ca（NATZ）（H2O）5진행료전우화궤하구형화궤도능량분석。소득결과여전인실험연구결과일치：열은정성차，차열분해실중주요위량개계단。
The single crystal of calcium nitriminotetrazolate pentahydrate [ Ca( NATZ) ( H2 O) 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 of 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.On the basis of the structure characteristics of Ca(NATZ)(H2O)5, its decomposition mechanism was studied.The full optimized geometry and orbital energy analysis of Ca(NATZ)(H2O)5 were performed with the HF6-311G and B3LYP-6-311G methods using the Gaussian 03 program.Its thermal stability was studied.Rusults show there are two steps in its thermal decomposition which is agreed with expriments.