二苯并-18-冠-6及其配合物结构的理论研究  

Theoretical Study of the Structure of DB-18-C-6 and its Complexes

作　　者：张文勇[1] 黄旺银 

机构地区：[1]四川省冶金地质勘查局604大队,四川广元628017 [2]四川省地勘局成都岩土水质检测中心,四川成都610081

出　　处：《广州化工》2012年第4期18-20,共3页GuangZhou Chemical Industry

摘　　要：在捕获和输送碱金属离子时,冠醚的分子构型起着重要作用。利用密度泛函理论B3LYP方法,在6-31G(d)水平上对二苯并-18-冠-6及其配合物进行构型优化、频率、相互作用能等计算,得出了最稳定结构。研究表明,直径的匹配,配体的构象变化以及溶剂化效应都影响着二苯并-18-冠-6对离子的选择。Molecule geometries of crown ether derivatives played an important role in capturing and transporting alkali metal ions.The optimized structures,frequency and interaction energies of a series of DB-18-C-6 and its complexes were determined at B3LYP/6-31G（d）level.The most stable molecule structure was gained.It was comfired that the selectivity of the crown ether with alkali metal ions was a result of the interplay of many factors,such as the size-matching effect,the ligand comformation before and after complexation and the effect of solvation involved.

关 键 词：冠醚 碱金属离子配合物 选择性 溶剂化效应 密度泛函理论 

分 类 号：O62[理学—有机化学]