Related Experiment Video
Updated: Sep 24, 2025

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Solubility model of metal complex in ionic liquids from first principle calculations
Anwesa Karmakar1, Rangachary Mukundan2, Ping Yang1
1Theoretical Division, Los Alamos National Laboratory Los Alamos 87545 USA anwesak@lanl.gov anwesa.karmakar@gmail.com pyang@lanl.gov erb@lanl.gov.
Abstract:
A predictive model based on first principles calculations has been proposed to study the solid-liquid equilibria comprising of metal complexes and ionic liquids. The model is based on first principle COSMO calculation followed by post statistical thermodynamical treatment of self-consistent properties of solute and solvent molecules. The metal complex and ionic liquid have been treated as a simple binary mixture. The ionic liquid has been treated here as a single intact molecule. The experimentally observed dual-solute relationship between the ionic liquid and redox active species in presence of a third organic solvent has been established using our model in this work. Within the model, the dual-solute relationship appeared as a simple Gibbs-Duhem relationship between these two species at ambient condition. The dual-solute relationship between the metal complex (V(acac)3, Cr(acac)3 and Mn(acac)3) and ionic liquid ([Tea][BF4]) has been validated by calculating the Gibbs-Duhem relationship, x solute vs. x solvent(IL) and 1/γ solute vs. x solvent(IL) plots. The present model has been applied to a set of ionic liquids, metal complexes and organic solvent (acetonitrile) for which experimental study has been done. The solvation mechanism of the metal complexes in those ionic liquids was obtained using the model. According to our findings, the ionic liquid containing imidazolium cation and [NTf2]- anion is appeared as a suitable solvent for the non-aqueous redox flow cell. We have compared our results with the already reported experimental results where they were available for the non-aqueous solvents.
More Related Videos
11:04Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides
Published on: September 7, 2019
06:31Preparation of SNS CobaltII Pincer Model Complexes of Liver Alcohol Dehydrogenase
Published on: March 19, 2020
Related Concept Videos
Formation of Complex Ions
Complexation Equilibria: Factors Influencing Stability of Complexes
Extraction: Advanced Methods
Solubility of Ionic Compounds
Metal-Ligand Bonds
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
Complexation Equilibria: Overview
The equilibrium constant of the complexation reaction is represented as the formation constant...