Citation: ZHAO Yan, AO Yin-Yong, CHEN Jian, SONG Hong-Tao, HUANG Wei, PENG Jing. Density Functional Theory Studies of the Structures and Thermodynamic Parameters of Li⁺-Crown Ether Complexes[J]. Acta Physico-Chimica Sinica, ;2016, 32(7): 1681-1690. doi: 10.3866/PKU.WHXB201605093 shu

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

ZHAO Yan ^1, ,
AO Yin-Yong ^1,2 ,
CHEN Jian ¹ ,
SONG Hong-Tao ¹ ,
HUANG Wei ¹ ,
PENG Jing ²

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 Date: 11 March 2016
Revised Date: 9 May 2016

Fund Project: The project was 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.
- Lithium,
- Crown ether,
- Density functional theory,
- Molecular structure,
- Thermodynamic parameter
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沈阳化工大学材料科学与工程学院沈阳 110142

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

南开大学师唯/华北电力大学（保定）刘景维：二维配位聚合物中有序的亲锂冠醚位点用于无枝晶锂沉积

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通讯作者: 陈斌, bchen63@163.com

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