偶氮苯冠醚络合碱土金属离子的密度泛函计算  

Study of Complexation between Azobenzene Crown Ethers and Alkaline Earth Metal Ions by Density Functional Theory Calculations

作　　者：庞娟[1] PANG Juan(Jinling Institute of Technology, Nanjing 211169, China)

机构地区：[1]金陵科技学院材料工程学院,江苏南京211169

出　　处：《金陵科技学院学报》2020年第4期62-66,共5页Journal of Jinling Institute of Technology

基　　金：国家自然科学基金(21702082)。

摘　　要：应用密度泛函计算方法研究并比较了一类偶氮苯冠醚络合碱土金属离子(Mg2+、Ca2+、Sr2+和Ba2+)的能力。结果表明:偶氮苯冠醚与碱土金属离子的相互作用能随离子半径增大而减小,随着冠醚空腔的增大而增大;紫外光照能引发偶氮苯异构化,导致冠醚空腔与金属离子的络合发生改变;研究还发现其中含有三个氧原子的冠醚在光控选择碱土金属离子方面有着潜在的应用前景。Density functional theory(DFT)method was used to study and compare the complexation ability of some azobenzene crown ethers with alkaline earth metal ions(Mg2+,Ca2+,Sr2+and Ba2+).The interaction energy of azobenzene crown ethers with alkaline earth metal ions decreased with the increase of ion radius.Besides,the complexation ability of azobenzene crown ethers with alkaline earth metal ions increased with the increase of crown ether's cavity.Furthermore,UV irradiation can induce azobenzene isomerization,which led to the change of complexation between crown ethers and metal ions.It was found that crown ethers containing three oxygen atoms have potential application prospects in light controlled selection of alkaline earth metal ions.

关 键 词：偶氮苯冠醚 碱土金属离子 光异构化 密度泛函计算 

分 类 号：TQ223.24[化学工程—有机化工]