Conductor-like screening model for real solvents

Klamt A 1995. Conductor-like Screening Model for Real Solvent A New Approach to the Quantitativt Calculation of Solvation Phenomena. Journal of Physical Chemistry 99 2224-2235. 

Klamt, A. Conductor-like screening model for real solvents a new approach to the quantitative calculation of solvation phenomena. J. Phys. Chem. 1995, 99, 2224-2235. 

Thus, we regard the solubility of the substrates and/or products in the respective IL as a key for the design of the IL. Because of the huge number of possible ILs, only limited solubility data is available in the literature. An experimental solubility screening for each process is time consuming and expensive. Therefore, a fast computational a priori screening is necessary. The conductor-like screening model for real solvents (COSMO-RS) is a flexible tool that is able to predict the solubility of solutes in the IL. 

Klamt A, Schiimiann G (1993) COSMO A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. J Chem Soc Peridn Transactions 2 799-805 Klamt A (1995) Conductor-like screening model for real solvents A new approach to the quantitative calculation of solvation phenomena. J Phys Chem 99 2224-2235 Klamt A, Jones V (1996) Treatment of the outlying charge in continuum solvation models. J Chem Phys 105 9972-9981... 

Quantum-chemical methods, with the explicit inclusion of solvation free energy into the framework of the MO SCF method, have been developed to the point that they are useful tools for predicting thermodynamic properties and phase behavior of some substances to an accuracy useful in engineering calculations [11-20]. Among these methods, the SM solvation models of Cramer and Truhlar, and the Conductor-like Screening Model for Real Solvents, COSMO-RS, of Klamt, are presumably the most widely used... 

COSMO-RS (conductor like Screening Model for Real Solvents)... 

Detailed kinetic investigations of the reaction of cumene with propene in [C2mim]Cl—AICI3 (X(AlCl3) = 0.67) were conducted by Joni et al. in a liquid-liquid biphasic reaction mode [24]. Various products (di-, tri- and tetraisopropylbenzene) result from a series of consecutive alkylation reactions. It is necessary to take the solubility of these products into account to fit kinetic models to the data. A conductor-like screening model for real solvent (COSMO-RS) method was used to predict the relative solubilities of the products. Higher alkylated products are less soluble in the reactive ionic liquid phase, leading to an irtproved selectivity for the monoalkylated product. 

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