Crown Ether–Magnesium Ion Complexes: A Reliable Theoretical Estimation of Host–Guest Interaction and Binding Energies in a Solvent

Metal ion detection is of paramount importance for health monitoring. The host should properly accommodate the desired ion and be selective with respect to other potential guests, which makes devising ion sensors a demanding task. Recently (Phys. Chem. Chem. Phys. 2023, 25, 32656), we suggested a procedure for a computational design of crown ethers that can capture magnesium ions. In the present contribution we apply the same approach to search for Mg²⁺ trap with thiophene units, in accord with proposed hosts for Na⁺ and K⁺ ions (Adv. Funct. Mater. 2016, 26, 514). Additionally, we present a procedure based on the combination of Density Functional Theory based Molecular Dynamics and the Interacting Quantum Fragments methodology for determination of host-guest interaction and binding energies in a model with a large number of explicit solvent molecules. The presented strategy could be applied for identification of the right host for an arbitrary guest.