1. A highly stable and tightly packed 3D energetic coordination polymer assembled from nitrogen-rich tetrazole derivatives.
- Author
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Zhang, Mi, Xu, Jian-Gang, Zhang, Ning-Ning, Lu, Jian, Xin, Xue-Huan, Zheng, Fa-Kun, and Guo, Guo-Cong
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COORDINATION polymers ,TETRAZOLES ,DENSITY functional theory - Abstract
An energetic coordination polymer ([Cd(BTA)(H
2 O)]n 1 (H2 BTA = N,N-bis(1(2)H-tetrazol-5-yl)-amine)) was solvothermally synthesized and structurally characterized. The structural analyses illustrate that compound 1 exhibits a nonporous, tightly packed 3D PtS framework. Compared with the porous 3D metal–organic framework CoBTA (CoBTA = [Co9 (bta)10 (Hbta)2 (H2 O)10 ]n ), 1 displays higher density, better water resistance and thermal stability, and lower sensitivities. The enthalpy of formation of 1 is 0.7519 kJ g−1 , which is higher than that of the traditional explosive 2,4,6-trinitrotoluene (TNT, −0.2952 kJ g−1 ). The detonation velocity (D) and detonation pressure (P) of 1 were calculated to be 6.283 km s−1 and 21.64 GPa, respectively. Sensitivity tests reveal that 1 is insensitive to external stimuli. Based on the evaluation of energetic performance, 1 can act as an energetic candidate material with an approved level of safety. [ABSTRACT FROM AUTHOR]- Published
- 2018
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