| |
| In this paper, we firstly determined the crystal structures of 1,5-disubstituted 1H-tetrazole derivatives: 1,5-dimethyl-1H-tetrazole, 1,5-diazido-1H-tetrazole, 1,5-diamino-1H-tetrazole, and 1,5-dinitro-1H-tetrazole. Then, we performed periodic density functional theory calculations to study the electronic structure and absorption spectra of crystalline 1,5-disubstituted 1H-tetrazole derivatives. An analysis of electronic structure shows that the four crystals have good electronic delocalization and the ring for them may be firstly broken in the thermal decomposition. The absorption spectra of the four crystals display a few strong bands in the fundamental absorption region. Finally, the impact sensitivity order of the four crystals was predicted based on their band gaps. |
|
| Keywords:Crystal packing; Periodic density functional theory; Density of states; Absorption spectra; Band gaps |
|
