As shown in the work of Chaumont et al., the cationic counterpart of the RTIL, [MMI] + , repulsed by the Ln(III) centers, hardly penetrates the first solvation shell and arranges around the PF6 -anions to form the second solvation shell. In this regard, it should be noted that from the perspective of computational cost-effectiveness and to neutralize the entire complex, we have added only three and four molecules of Following the Boltzmann population analysis of the first solvation shell complexes, we have added three