ABSTRACT Metal‐containing ionic liquids (M‐ILs) demonstrate more advantages compared to traditional ionic liquids (ILs), particularly in fields like medicine and drug delivery engineering. Designing and identifying M‐ILs with suitable physicochemical properties is a significant challenge for researchers in various fields of science and industry. This work has investigated a series of chelated ionic liquids (ChILs) based on imidazolium dication with the spacers of Metal‐Schiff bases complex using density functional theory (DFT) calculations. To understand noncovalent interactions (NCIs) such as dispersion and hydrogen bonding and the effect of transition metals in the spacer of dicationic species, three ChILs ML(mim) 2 Cl 2 , (M: Fe(II), Ni, and Zn) were optimized with M06‐2X‐GD3, B3LYP‐GD3, and M06‐2X functionals. The interaction energies of the ChILs range from −208.24 to −207.80 kcal mol −1 , follow the order ZnL(mim) 2 Cl 2 < NiL(mim) 2 Cl 2 < FeL (mim) 2 Cl 2 . NBO and AIM analyses confirm that Cl − anions, in addition to electrostatic interactions, have strong hydrogen bonding with the C2─H4 and C2′─H4′ bonds of the imidazolium rings. Also, some of their physical and chemical properties, such as stability in different solvents, dipole moment, and electrochemical stability, were calculated. This study can be useful in understanding the structure–property relationships of ChILs.
Khaliqyar et al. (Wed,) studied this question.