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含能材料  2013 

新型绿色起爆药硝氨基四唑钙(Ⅱ)五水化合物的晶体结构

DOI: 10.3969/j.issn.1006-9941.2013.05.004

Keywords: 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

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Abstract:

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=2.050g·cm-3。根据Ca(NATZ)(H2O)5的结构特征研究了它的分解机理。运用Gaussian03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。

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