Experimental and theoretical probing of the physicochemical properties of ionic liquids composed of [Bn-DBU]+ cation and various anions

The experimental approaches coupled with computational methods are powerful tools to understand the physicochemical properties of ionic liquids. The 1,8-diazobicyclo[5.4.0]undec-7-ene-8-benzylium ([BnDBU](+)) cation is a N-substituted DBU cation that was joined with various anions for production of [BnDBU][Y1-8], (Y1- 8 = CH3CO2-, PhSO2-, PhSO3-, HCO3-, HSO4-, CF3CO2-, BF4-, and SCN-) ionic liquids (ILs). In this study, at first, several aprotic ionic liquids composed of [Bn-DBU](+) cation and various anions were synthesized and characterized experimentally by the combined of (HNMR)-H-1 and FTIR spectroscopies, and thermogravimetric analysis (TGA). Then, density functional theory (DFT) at M06-2X/6-311++G(d,p) level of theory was used for calculation of the molecular electrostatic potential (MESP), interaction energies, structural parameters, vibrational frequencies, topological properties, charge transfer (CT) values and non-covalent interaction index. (C) 2019 Elsevier B.V. All rights reserved.