Halogen anion (Cl-, Br-) and alkali metal cation (Cs+, K+, Rb+) synergistic binding behaviors using a belt shaped dual-functional hydrocarbon receptor.

IF 3.1 2区 化学 Q3 CHEMISTRY, PHYSICAL
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.

卤素阴离子(Cl-, Br-)与碱金属阳离子(Cs+, K+, Rb+)在带状双功能烃受体上的协同结合行为。
带状功能化烃受体由于其特殊的“锥状”结构而引起了人们的极大兴趣,其上下两端的开口(双功能位点)在用作离子识别位点时更有利。本文利用密度泛函理论计算,深入研究了带状双功能烃受体对卤素阴离子(Cl-和Br-)和碱金属阳离子(K+、Rb+和Cs+)的结合行为。研究发现,负离子和受体相应的构象变化可以增强和协同调节阴离子/阳离子结合,很好地反映了电互补匹配和相互强化效应。结合非共价分子间相互作用和分子静电势分析,进一步阐明了受体相互作用的性质。采用从头算分子动力学模拟方法,动态跟踪了Cs+/Cl-与受体的络合过程。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Journal of Chemical Physics
Journal of Chemical Physics 物理-物理:原子、分子和化学物理
CiteScore
7.40
自引率
15.90%
发文量
1615
审稿时长
2 months
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. Topical coverage includes: Theoretical Methods and Algorithms Advanced Experimental Techniques Atoms, Molecules, and Clusters Liquids, Glasses, and Crystals Surfaces, Interfaces, and Materials Polymers and Soft Matter Biological Molecules and Networks.
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