以5,5′-联四唑-1,1′-二羟基二水化合物（H2BTO·2H2O）和2-甲基咪唑为原料合成了一种新的5,5′-联四唑-1,1′-二氧-2-甲基咪唑含能离子盐（M2BTO）。采用X-射线单晶衍射、FT-IR、1 H NMR、13 C NMR和元素分析进行了结构表征;利用...以5,5′-联四唑-1,1′-二羟基二水化合物（H2BTO·2H2O）和2-甲基咪唑为原料合成了一种新的5,5′-联四唑-1,1′-二氧-2-甲基咪唑含能离子盐（M2BTO）。采用X-射线单晶衍射、FT-IR、1 H NMR、13 C NMR和元素分析进行了结构表征;利用差示扫描量热分析（DSC）和热重-微分热重分析（TG-DTG）研究了该含能离子盐的热分解过程及其非等温分解反应动力学;利用Kamlet-Jacobs经验公式对其爆速、爆压参数进行了理论计算;采用WL-1型撞击感度测试仪测定了M2BTO的特性落高H50;采用Kissinger法和Ozawa法计算了其反应活化能。结果表明,M2BTO晶体属于三斜晶系,P-1空间群,晶胞参数为：a=0.538 60（5）nm,b=0.726 76（6）nm,c=1.111 49（11）nm,V=401.00（6）×10^-3nm3,ρ=1.534g/cm3,Z=1;M2BTO分解峰值温度为542.1K,TG曲线上只存在一个失重阶段,该阶段位于503.5-568.2K,失重为78.2%,表明其有较好的热稳定性;表观活化能为134.7kJ/mol（Kissinger法）和136.7kJ/mol（Ozawa法）,二者一致性较好,指前因子1n（A/s-1）=29.33;其爆速、爆压的理论计算值分别为7 104m/s、20.23GPa,特性落高（H50）大于61.0cm。展开更多
New transition metal sandwich compounds, [(η 5-C 5H 5)M(MeSiB 10H 10)] -(M=Co, Rh and Ir) have been investigated by using DFT/B3LYP method with relativistic pseudopotentials to study the optimized geometry and the el...New transition metal sandwich compounds, [(η 5-C 5H 5)M(MeSiB 10H 10)] -(M=Co, Rh and Ir) have been investigated by using DFT/B3LYP method with relativistic pseudopotentials to study the optimized geometry and the electronic structure.The results obtained are in good agreement with the experimental ones.It is concluded that silaborane cage has stronger coordination abilities and the metal-Si bond length is very short.The electronic structure characters indicate that these sandwich cpmplexes satisfy the 18-electron rule, although they are thermally stable, and they may be photochemically active.展开更多
文摘以5,5′-联四唑-1,1′-二羟基二水化合物（H2BTO·2H2O）和2-甲基咪唑为原料合成了一种新的5,5′-联四唑-1,1′-二氧-2-甲基咪唑含能离子盐（M2BTO）。采用X-射线单晶衍射、FT-IR、1 H NMR、13 C NMR和元素分析进行了结构表征;利用差示扫描量热分析（DSC）和热重-微分热重分析（TG-DTG）研究了该含能离子盐的热分解过程及其非等温分解反应动力学;利用Kamlet-Jacobs经验公式对其爆速、爆压参数进行了理论计算;采用WL-1型撞击感度测试仪测定了M2BTO的特性落高H50;采用Kissinger法和Ozawa法计算了其反应活化能。结果表明,M2BTO晶体属于三斜晶系,P-1空间群,晶胞参数为：a=0.538 60（5）nm,b=0.726 76（6）nm,c=1.111 49（11）nm,V=401.00（6）×10^-3nm3,ρ=1.534g/cm3,Z=1;M2BTO分解峰值温度为542.1K,TG曲线上只存在一个失重阶段,该阶段位于503.5-568.2K,失重为78.2%,表明其有较好的热稳定性;表观活化能为134.7kJ/mol（Kissinger法）和136.7kJ/mol（Ozawa法）,二者一致性较好,指前因子1n（A/s-1）=29.33;其爆速、爆压的理论计算值分别为7 104m/s、20.23GPa,特性落高（H50）大于61.0cm。
文摘New transition metal sandwich compounds, [(η 5-C 5H 5)M(MeSiB 10H 10)] -(M=Co, Rh and Ir) have been investigated by using DFT/B3LYP method with relativistic pseudopotentials to study the optimized geometry and the electronic structure.The results obtained are in good agreement with the experimental ones.It is concluded that silaborane cage has stronger coordination abilities and the metal-Si bond length is very short.The electronic structure characters indicate that these sandwich cpmplexes satisfy the 18-electron rule, although they are thermally stable, and they may be photochemically active.
