Abstract
Theoretical studies were carried out using density functional theory (DFT) method, including the explicit dispersion (functional B97D), on a group of five Ionic liquids (ILs), selected based on their hardness. The results of all the theoretical approaches show that there is no covalent bond between anion and cation of the ILs. The quantum theory of atoms in molecules (AIM) allowed us to confirm the existence of weak hydrogen bonds. The physicochemical properties were determined using the program Cosmotherm. A correlation between viscosity and the ILs Van der Waals energy was obtained. The distribution of the electron density displayed by "molecular electrostatic potential" (MEP) cards shows the effect of introducing the oxygen atom in MoEMIM.
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