Influence of various anions and cations on electrochemical and physicochemical properties of the nanostructured Tunable Aryl Alkyl Ionic Liquids (TAAILs): A DFT M06-2X study

摘要

The capability to adjust the properties of ILs by combining different cations and anions leads to the name of "designer solvents" for ILs. There is a steadily growing interest for the use of ILs in electrochemical applications such as supercapacitors and rechargeable batteries. In this work, the highly parameterized, empirical exchange-correlation functional at M06-2X/6-311++G(d,p) level of theory were employed to investigate the influence of various cations and anions on electrochemical and physicochemical properties of the thirty-six ILs formed from a combination of para X phenyl methylimidazolium ([X-PhMIM]* : X = NH2, OH, OCH3, CH3, H, F, CHO, CN and NO2) cations and the four different conventional anions (Y1-4 = CH3COO-, NO3-, BFI- and PF6(-)). The potentials of the cathodic (V-CL) and anodic (V-AL) limits, electrochemical windows (ECW), CT values, volumetric and thermodynamic properties, interaction energy, enthalpy of formation of cations, Gibbs free solvation energy, topological properties and NMR one- and two bonds spin-spin coupling constants (SSCCs) were predicted. (C) 2016 Elsevier B.V. All rights reserved.