Halogen anion (Cl−, Br−) and alkali metal cation (Cs+, K+, Rb+) synergistic binding behaviors using a belt shaped dual-functional hydrocarbon receptor
Abstract
The belt shaped functionalized hydrocarbon receptors have attracted great interest because of their special “frustum-like” configuration, in which the openings at the upper and lower ends (dual-functional sites) are more beneficial when used as ion recognition sites. In this paper, the binding behaviors of the belt shaped dual-functional hydrocarbon receptors for halogen anions (Cl− and Br−) and alkali metal cations (K+, Rb+, and Cs+) were investigated in depth using density functional theory calculations. It is found that anion/cation binding can be enhanced and synergistically regulated by counterion and the corresponding conformational changes of the receptor, which well reflects the electrical complementary matching and mutual reinforcement effects. The nature of the receptor–ion interactions was further elucidated by combining the noncovalent intermolecular interaction with molecular electrostatic potential analysis. The complexation process of Cs+/Cl− with the receptor was dynamically tracked using ab initio molecular dynamics simulation.
Article Details
Journal Info
The Journal of Chemical Physics
American Institute of Physics
Authors (9)
Qingqing Yao
College of Chemical Engineering and Technology, Key Laboratory for New Molecule Materials Design and Function of Gansu Universities, Key Laboratory of Advanced Optoelectronic Functional Materials of Gansu Province, Tianshui Normal University 1 , Tianshui 741001,
Haolin Li
Wenbo Zhang
Department of Materials Science and Engineering
Yaqin Cui
Key Laboratory of Advanced Optoelectronic Functional Materials of Gansu Province, Key Laboratory for New Molecule Materials Design and Function of Gansu Universities, College of Chemical Engineering and Technology
Yanzhi Liu
College of Chemical Engineering and Technology, Key Laboratory for New Molecule Materials Design and Function of Gansu Universities, Key Laboratory of Advanced Optoelectronic Functional Materials of Gansu Province, Tianshui Normal University 1 , Tianshui 741001,
Jianbin Zhang
Jinxing Jiang
Key Laboratory of Advanced Optoelectronic Functional Materials of Gansu Province, Key Laboratory for New Molecule Materials Design and Function of Gansu Universities, College of Chemical Engineering and Technology
Zhifeng Li
Dalian Institute of Chemical Physics, Chinese Academy of Sciences
Kun Yuan
Key Laboratory of Advanced Optoelectronic Functional Materials of Gansu Province, Key Laboratory for New Molecule Materials Design and Function of Gansu Universities, College of Chemical Engineering and Technology