Acta Phys. -Chim. Sin. ›› 2016, Vol. 32 ›› Issue (7): 1681-1690.doi: 10.3866/PKU.WHXB201605093

• ARTICLE • Previous Articles     Next Articles

Density Functional Theory Studies of the Structures and Thermodynamic Parameters of Li+-Crown Ether Complexes

Yan ZHAO1,Yin-Yong AO1,2,*(),Jian CHEN1,Hong-Tao SONG1,Wei HUANG1,*(),Jing PENG2   

  1. 1 Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, Sichuan Province, P. R. China
    2 Beijing National Laboratory for Molecular Sciences, Radiochemistry and Radiation Chemistry Key Laboratory of Fundamental Science, Department of Applied Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P. R. China
  • Received:2016-03-11 Published:2016-07-08
  • Contact: Yin-Yong AO,Wei HUANG;
  • Supported by:
    the Joint Fund of the National Natural Science Foundation of China and China Academy of Engineering Physics (NSAF)(U1430234)


Crown ethers have been widely used for lithium separation in practical applications due to their selectivity. In this study, model crown ethers having different cavity sizes, donor atoms and electron donating/ withdrawing substituent groups were systematically designed. These ethers were subsequently used to study the chemical structures and thermodynamic parameters of Li+-crown ether complexes, employing density functional theory at the B3LYP/6-311+G(d,p) level. Benzo-15-crown-5 was found to have the ability to strongly coordinate lithium ions. It was determined that the coordination ability of crown ethers for lithium ions can be tuned by varying both the substituent groups and the type and amount of donor atoms. These results should be of significant benefit in developing the practical applications of crown ethers for lithium separation.

Key words: Lithium, Crown ether, Density functional theory, Molecular structure, Thermodynamic parameter


  • O641