| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5395336 | Computational and Theoretical Chemistry | 2011 | 7 Pages |
Abstract
Five novel diazido-substituted tetrazole tautomers/rotamers (CN10) of 1,5-diazido-tetrazole and 2,5-diazido-tetrazole were devised. The molecular geometries were fully optimized at B3LYP/6-311++G(d) level. The electronic structures, harmonic vibrational frequencies and thermodynamic properties were investigated for the optimized structure at the same level. The order of stability predicted at MP2/6-311++G(d) level were IIIÂ >Â IVÂ >Â VÂ >Â IÂ >Â II. Finally, the detonation performance was compared with that of TNT and RDX explosives. The results show that CN10 could be a novel potential high energetic density compounds (HEDC) candidate when it is successfully synthesized.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Jian-Guo Zhang, Xiao-Qing Niu, Shao-wen Zhang, Tong-Lai Zhang, Hui-Sheng Huang, Zun-Ning Zhou,