title: Cation Translocation around Single Polyoxometalate-Organic Hybrid Cluster Regulated by Electrostatic and Cation-π Interactions.
abstract: We report herein an interesting dynamic translocation process of countercations around one polyoxometalate(POM)-organic hybrid anionic cluster at various concentrations and temperatures. It was found that both electrostatic interactions and cation-π interactions regulate the position of small countercations around single clusters. The dynamic geometry and the symmetry of the hybrid macroions are largely affected by the type of counterions, as shown by nuclear magnetic resonance (NMR) spectroscopy studies and all-atom molecular dynamics simulation. It is also shown that electrostatic interactions dominate over cation-π interactions in determining the locations of the counterions in the current system.
authors.affiliation: Department of Polymer Science, The University of Akron, Akron, OH, 44325, USA.
authors.forename: Dong
authors.identifier: 0000-0002-5282-6918
authors.initials: D
authors.lastname: Li
authors.affiliation: Department of Polymer Science, The University of Akron, Akron, OH, 44325, USA.
authors.forename: Zhuonan
authors.initials: Z
authors.lastname: Liu
authors.affiliation: Department of Chemistry, Emory University, Atlanta, GA, 30322, USA.
authors.forename: Jie
authors.initials: J
authors.lastname: Song
authors.affiliation: Department of Polymer Science, The University of Akron, Akron, OH, 44325, USA.
authors.forename: Hui
authors.initials: H
authors.lastname: Li
authors.affiliation: Department of Polymer Science, The University of Akron, Akron, OH, 44325, USA.
authors.forename: Baofang
authors.initials: B
authors.lastname: Zhang
authors.affiliation: Department of Polymer Science, The University of Akron, Akron, OH, 44325, USA.
authors.forename: Panchao
authors.initials: P
authors.lastname: Yin
authors.affiliation: Department of Chemistry, Lehigh University, Bethlehem, PA, 18015, USA.
authors.forename: Zhaoxiong Norm
authors.initials: ZN
authors.lastname: Zheng
authors.affiliation: Department of Chemistry, Lehigh University, Bethlehem, PA, 18015, USA.
authors.forename: James E
authors.initials: JE
authors.lastname: Roberts
authors.affiliation: Department of Polymer Science, The University of Akron, Akron, OH, 44325, USA.
authors.forename: Mesfin
authors.initials: M
authors.lastname: Tsige
authors.affiliation: Department of Chemistry, Emory University, Atlanta, GA, 30322, USA.
authors.forename: Craig L
authors.initials: CL
authors.lastname: Hill
authors.affiliation: Department of Polymer Science, The University of Akron, Akron, OH, 44325, USA.
authors.forename: Tianbo
authors.initials: T
authors.lastname: Liu
keywords: MD simulations; NMR spectroscopy; cation-pi interactions; electrostatic interactions; polyoxometalates