DFT study of 1-butyl-3-methylimidazolium salicylate: a third-generation ionic liquid

摘要: A detailed theoretical investigation of the third-generation ionic liquid (IL) 1-butyl-3-methylimidazolium salicylate ([BMIM][Sal]), performed within framework density functional theory (DFT), is presented in this paper. The B3LYP-D3, M06-2X, and M06-2X-D3 functionals were used to obtain equilibrium geometries two ions [BMIM](+) [Sal](-). It shown that ion obtained with dispersion-corrected B3LYP are very close M06-2X functionals. Global reactivity was assessed using molecular orbital quantum descriptors. Molecular electrostatic potential (MEP) surfaces average local ionization energy (ALIE) created order elucidate charge distribution investigated IL. Ion-pair binding energies calculated all three functionals, results confirmed presence a strong interaction between ions, while further insight into interactions by analyzing noncovalent based on reduced gradient (RDG) surface, which revealed total nine ions. Finally, aromaticity each calculating nucleus-independent chemical shift (NICS) parameter, indicated significant changes delocalization occur when interact.