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.

Influence of ionic liquid counterions on activity and selectivity of ethylene trimerization using chromium‐based catalysts in biphasic media

“…The other exclusive property of ILs is their ability for dissolution of different metal complexes, transition metals, and gases. [54][55][56] In this regard, the influence of the IL to catalyst ( ]/Cr-SNS-D molar ratio from 0:1 to 5:1 led to an enhanced catalyst activity of 68,312 g 1-C6 /(g Cr × h), which can be attributed to increased solubility of the catalyst in the IL phase of the biphasic mixture. This finding is consistent with the result achieved by Gao et al (Table 2, entries 2-6).…”

Modeling solubility of CO2 gas in room temperature ionic liquids using the COSMOSAC-LANL model: a first principles study

“…The new thermodynamic model can be applied to study the other vapor-liquid, liquid-liquid and solid-liquid equilibria. Very recently, the new COSMOSAC-LANL model has been applied to predict the solubility of metal complexes in ionic liquids to screen the metal complexes 25 and ionic liquids for the best solubility of the redox active species in ionic liquids. The solvation mechanism of those systems has been explained using the new COSMOSAC-LANL model.…”

“…A similar approach to the conformational dependency on the s profile of ionic liquid has been already proposed to model the solubility of metal complexes in ionic liquids using the COSMOSAC-LANL model. 25 In case of the metal complex solubility in ionic liquids, DG ex due to the combinatorial term is significant and higher with respect to the combinatorial interaction between the CO 2 and the ionic liquid. The COSMO volume and surface of a transition metal complex is almost B10 times higher than the same for CO 2 and CH 4 gases.…”

Facile and Rapid Isolation of Oxypeucedanin Hydrate and Byakangelicin from Angelica dahurica by Using [Bmim]Tf2N Ionic Liquid

“…Ionic liquids (ILs) are a broad class of molten salts entirely composed of ions, an they possess a melting point below 100 °C [19,20]. ILs possess distinctive properties su as great selectivity and electric conductivity, negligible vapor pressure and low volatil [21], poor flammability [22], strong thermal stability [23], and solvation power of organ [24] and inorganic [25] compounds. ILs are also referred to as "designer" solvents becau their physicochemical characteristics can be tuned by altering their cations or anions [2 The remarkable properties of ILs have engendered enormous interest among scientists diverse fields, enabling them to be considered as green media and a promising substitu for volatile organic solvents (VOCs).…”