摘要
归纳总结了炸药分子和晶体结构与其感度之间的关系:从分子结构中获得的炸药感度的理论判据,如硝基电荷、取代基间相互作用能、吸电子力、键离解能、键级、前线轨道能级差、键中点静电势和核磁共振化学位移;以及晶体中的各向异性、π-堆积结构和氢键对感度的影响作用。另外,还指出从介观尺度上探讨炸药的感度机制是今后的方向。
The relationships between molecular and crystal structures of explosives and their sensitivities are reviewed. Which include the theory criterions from molecular structures, such as nitro group charge, interaction energy among substitutes, electron-attracting ability, bond dissociation energy, bond order, bond gap between Highest Occupied Molecular Orbital （HOMO） and Lower Unoccupied Molecular Orbital （LUMO）, electrostatic potential at the midpoint of the C—NO2 bond, and nuclear magnetic resonance （NMR） chemical shift; and the impact effect of the anisotropy of crystal, π-stacked structures, and hydrogen bond on sensitivities in crystal packing. And it will be necessary to explore the sensitivities on the mesoscale level in the future.
出处
《含能材料》
EI
CAS
CSCD
北大核心
2012年第5期643-649,共7页
Chinese Journal of Energetic Materials
基金
国家自然科学基金(21173199)
中国工程物理研究院重点基金项目(2011A0302014)
重庆大学研究生个人科技创新基金(CD-JXS10220001)
关键词
物理化学
分子模拟
分子稳定性
炸药感度
physical chemistry
molecular simulation
molecular stability
explosive sensitivity
