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

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.