首页> 外文期刊>Computational & theoretical chemistry >Novel potential high-nitrogen-content energetic compound: Theoretical study of diazido-tetrazole (CN10)
【24h】

Novel potential high-nitrogen-content energetic compound: Theoretical study of diazido-tetrazole (CN10)

机译:新型潜在的高氮含量高能化合物:重氮四唑(CN10)的理论研究

获取原文
获取原文并翻译 | 示例
获取外文期刊封面目录资料

摘要

Five novel diazido-substituted tetrazole tautomers/rotamers (CN_(10)) 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.
机译:设计了5种新颖的1,5-二叠氮基-四唑和2,5-二叠氮基-四唑的二叠氮基取代的四唑互变异构体/旋转异构体(CN_(10))。分子几何结构在B3LYP / 6-311 ++ G(d)水平得到了完全优化。在相同水平下研究了优化结构的电子结构,谐波振动频率和热力学性质。在MP2 / 6-311 ++ G(d)水平预测的稳定性顺序为III> IV> V> I> II。最后,将其爆炸性能与TNT和RDX炸药进行了比较。结果表明,成功合成CN10可能是一种潜在的新型高能密度化合物(HEDC)。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号