Halogen anion (Cl-, Br-) and alkali metal cation (Cs+, K+, Rb+) synergistic binding behaviors using a belt shaped dual-functional hydrocarbon receptor.
Qingqing Yao, Haolin Li, Wenbo Zhang, Yaqin Cui, Yanzhi Liu, Jianbin Zhang, Jinxing Jiang, Zhifeng Li, Kun Yuan
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引用次数: 0
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.
期刊介绍:
The Journal of Chemical Physics publishes quantitative and rigorous science of long-lasting value in methods and applications of chemical physics. The Journal also publishes brief Communications of significant new findings, Perspectives on the latest advances in the field, and Special Topic issues. The Journal focuses on innovative research in experimental and theoretical areas of chemical physics, including spectroscopy, dynamics, kinetics, statistical mechanics, and quantum mechanics. In addition, topical areas such as polymers, soft matter, materials, surfaces/interfaces, and systems of biological relevance are of increasing importance.
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