Title of article
Novel potential high-nitrogen-content energetic compound: Theoretical study of diazido-tetrazole (CN10)
Author/Authors
Zhang، نويسنده , , Jianguo and Niu، نويسنده , , Xiaoqing and Zhang، نويسنده , , Shao-wen and Zhang، نويسنده , , Tong-Lai and Huang، نويسنده , , Hui-Sheng and Zun-Ning، نويسنده , , Zhou، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2011
Pages
7
From page
291
To page
297
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 III > IV > V > I > 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.
Keywords
Electronic structure , Thermodynamic property , Molecular geometry , Diazido-tetrazole (CN10) , Detonation performances
Journal title
Computational and Theoretical Chemistry
Serial Year
2011
Journal title
Computational and Theoretical Chemistry
Record number
2284782
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