Related Experiment Video
Updated: Jun 7, 2025

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
Published on: June 8, 2022
Crown Ether-Magnesium Ion Complexes: A Reliable Theoretical Estimation of Host-Guest Interaction and Binding Energies
Katarina Ćeranić1,2, Branislav Milovanović1, Milena Petković1
1University of Belgrade -, Faculty of Physical Chemistry, Studentski trg 12-16, 11158, Belgrade, Serbia.
Abstract:
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.
More Related Videos
Related Concept Videos
Crown Ethers
Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
Complexation Equilibria: Factors Influencing Stability of Complexes
The Equilibrium Binding Constant and Binding Strength
Complexation Equilibria: The Chelate Effect
Weak Base Solutions

