Theoretical Studies on the Intermolecular Interactions of Aza-calix[2]arene[2]-triazines with RDX

• 作 者: LIU Yong-Mei SHI Wen-Jing ZHAO
• 机 构: InstituteofSpecialChemistry,TheThirdHospitalofShanxiMedicalUniversity,CollegeofChemicalEngineeringan
• 出 处: 结构化学
• 发表日期: 2011年6期
• 关键词: 分子间相互作用 RDX 芳烃 氮杂 三嗪 B3LYP方法 分子复合物 炸药废水 aza-calix[2]arene[2]-triazine RDX interm

Six fully optimized structures of the aza-calix[2]arene[2]-triazines/RDX supramo-lecular complexes have been obtained at the DFT-B3LYP/6-311++G** level,and the corresponding intermolecular interactions have been investigated using the B3LYP,mPWPW91 and MP