Substituent effect on the molecular stability,group interaction,detonation performance,and thermolys

• 作 者: Ling Qiu (1) (2) XueDong Gon
• 机 构: 1.InstituteforComputationinMolecularandMaterialScience,2.KeyLaboratoryofNuclearMedicine
• 出 处: 中国科学：化学英文版
• 发表日期: 2008年12期
• 关键词: DENSITY functional theory (DFT) SUBSTITUENT effect monocyclic NITRAMINE high ENE
• 基金项目: Supported by the National Natural Science Foundation of China (Grant Nos. 10576030 and 10576016) ,National 973 Project (Grant No. 61337)

Density functional theory (DFT) method has been employed to study the effect of nitroamino group as a substituent in cyclopentane and cyclohexane, which usually construct the polycyclic or caged nitra-mines. Molecular structures were investigated at the B