Synthesis, structure and characterization of neutral coordination polymers of 5,5 '-bistetrazole with copper(II), zinc(II) and cadmium(II): a new route to reconcile oxygen balance and nitrogen content of high-energy MOFs

Chen Sitong; Zhang Bo; Yang Li; Wang Lin; Zhang Tonglai

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Synthesis, structure and characterization of neutral coordination polymers of 5,5 '-bistetrazole with copper(II), zinc(II) and cadmium(II): a new route to reconcile oxygen balance and nitrogen content of high-energy MOFs

机译：5,5'-双四唑与铜（II），锌（II）和镉（II）的中性配位聚合物的合成，结构和表征：调节高能MOF的氧平衡和氮含量的新途径

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Hydrothermal reactions of Cu(II)/Zn(II)/Cd(II) with 5,5'-bistetrazole (H2BT) lead to three new energetic coordination polymers: [CuBT(H2O)](n) (1), [ZnBT(H2O)(2)](n) (2), and [CdBT(H2O)(2)](n) (3). These crystal structures were determined by single X-ray diffraction. Compound 1 forms regular and compact 3-D frameworks and compounds 2-3 are 1-D chain structures. These compounds show prominent thermostability (T-dec = 349.1 degrees C for 1, 334.8 degrees C for 2, and 394.2 degrees C for 3) investigated by using differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA). Sensitivities towards impact and friction were measured. Compound 1 is sensitive to both impact and friction (100% explosion under the test conditions), while compounds 2-3 are sensitive to neither (0% explosion under the test conditions). The heats of detonation (Delta H-det) of 1-3 were calculated based on density functional theory (DFT). Compound 1 possesses the highest calculated Delta H-det (26.7267 kJ g(-1)) among the reported energetic MOFs. Moreover, compared with the reported energetic MOFs, compound 1 also has a good balance of high nitrogen content (51.46%) and high oxygen balance (-36.76%) as well as a very high crystal density of 2.505 g cm(-3).

机译：Cu（II）/ Zn（II）/ Cd（II）与5,5'-双四唑（H2BT）的水热反应可生成三种新的高能配位聚合物：[CuBT（H2O）]（n）（1），[ZnBT （H2O）（2）]（n）（2）和[CdBT（H2O）（2）]（n）（3）。这些晶体结构通过单X射线衍射测定。化合物1形成规则且紧凑的3-D骨架，化合物2-3为1-D链结构。通过使用差示扫描量热法（DSC）和热重分析（TGA）研究，这些化合物显示出显着的热稳定性（对于1，T-dec = 349.1摄氏度，对于2为334.8摄氏度，对于3为394.2摄氏度）。测量了对冲击和摩擦的敏感性。化合物1对撞击和摩擦均敏感（在测试条件下为100％爆炸），而化合物2-3对两者都不敏感（在测试条件下为0％爆炸）。基于密度泛函理论（DFT）计算了1-3的爆炸热（ΔH-det）。在报告的高能MOF中，化合物1具有最高的Delta H-det计算值（26.7267 kJ g（-1））。此外，与已报道的高能MOF相比，化合物1还具有高氮含量（51.46％）和高氧平衡（-36.76％）的良好平衡，以及2.505 g cm（-3）的极高晶体密度。

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《Dalton transactions: An international journal of inorganic chemistry》 |2016年第42期|共5页
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Chen Sitong; Zhang Bo; Yang Li; Wang Lin; Zhang Tonglai;
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Synthesis, structure and characterization of neutral coordination polymers of 5,5 '-bistetrazole with copper(II), zinc(II) and cadmium(II): a new route to reconcile oxygen balance and nitrogen content of high-energy MOFs

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