DFT Study of the Geometrical and Electronic Structures of Geminal Dicationic Ionic Liquids 1,3‐Bis[3‐methylimidazolium‐1‐yl]hexane Halides

• DOI: 10.1002/jccs.201200400
• Publication Date: 2013-01-20T23:50:54Z
• Authors: Davood Farmanzadeh; Azim Soltanabadi; Saied Yeganegi
• Keywords: Conformational isomerism; Geminal; Cationic polymerization

Abstract In this work, the geometrical and electronic properties of mono cationic ionic liquid 1‐hexyl‐3‐methylimidazolium halides ([C 6 (mim)] + _X − , X=Cl, Br I) dicationic 1,3‐bis[3‐methylimidazolium‐1‐yl]hexane (mim) 2 X ], were studied using density functional theory (DFT). The most stable conformer these two types liquids (IL) are determined compared with each other. Results show that in conformers, both monocationic ILs ILs, Cl anions prefer to locate almost plane imidazolium ring whereas I anion prefers nearly vertical location respect plan. Comparison hydrogen bonding interactions reveals can be formed bond by anion. calculated thermodynamic functions interaction cation — pair more than decrease increasing halide atomic weight.