Solubility model of metal complex in ionic liquids from first principle calculations.

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

SUBMITTER: Karmakar A 

PROVIDER: S-EPMC9064736 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature