title: How the cation-cation π-π stacking occurs: A theoretical investigation into ionic clusters of imidazolium.
abstract: The cation-cation π-π stacking is uncommon but it is essential for the understanding of some supramolecular structures. We explore theoretically the nature of non-covalent interaction occurring in the stacked structure within modeled clusters of 1,3-dimethylimidazolium and halide. The evidences of the energy decomposition analysis (EDA) and reduced density gradient (RDG) approach are different from those of common π-π interaction. Isosurfaces with RDG also illustrate the strength of the titled π-π interaction and their region. Additionally, we find that the occurrence of this interaction is attributed to a few C-H···X interactions, as depicted using atom in molecule (AIM) method. This work presents a clear picture of the typical cation-cation π-π interaction and can serve to advance the understanding of this uncommon interaction.
authors.affiliation: School of Pharmacy, Guangdong Pharmaceutical University, Guangzhou 510006,Guangdong, China.
authors.forename: Wei
authors.initials: W
authors.lastname: Gao
authors.affiliation: School of Pharmacy, Guangdong Pharmaceutical University, Guangzhou 510006,Guangdong, China. Electronic address: tian_yong_tian@163.com.
authors.forename: Yong
authors.initials: Y
authors.lastname: Tian
authors.affiliation: Collaborative Innovation Center of Henan Province for Green Manufacturing of Fine Chemicals, Key Laboratory of Green Chemical Media and Reactions, Ministry of Education, School of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang 453007, Henan, China. Electronic address: xpxuan@henannu.edu.cn.
authors.forename: Xiaopeng
authors.initials: X
authors.lastname: Xuan
mesh_terms: D001965:Bromides / Q000737:chemistry; D002412:Cations / Q000737:chemistry*; D002712:Chlorides / Q000737:chemistry; D004583:Electrons; D005459:Fluorides / Q000737:chemistry; D006841:Hydrocarbons, Aromatic / Q000737:chemistry; D007093:Imidazoles / Q000737:chemistry*; D007454:Iodides / Q000737:chemistry; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure
chemical_list: C516814:1,3-dimethylimidazolium; D001965:Bromides; D002412:Cations; D002712:Chlorides; D006841:Hydrocarbons, Aromatic; D007093:Imidazoles; D007454:Iodides; D005459:Fluorides
keywords: Cation–cation π–π interaction; Clusters of imidazolium and halide; Ionic liquids