A simple method for estimating the absolute solvation free energy of monovalent ions in different solvents.
The solvation Gibbs free energies (SGFE) of 39 ions were estimated in protic and aprotic solvents including methanol, ethanol, N,N-dimethylformamide (DMF) and acetonitrile (ACN) using a proposed approach. In this method, the error of the applied computational method, used for estimating the SGFE of a specific ion in water and dimethyl sulfoxide (DMSO) solvents, was used as a reference value to correct the calculated SGFE of the ion in other protic and aprotic solvents, respectively. The estimated values of SGFE of ions, obtained in this work, show good agreement with those obtained using the other methods reported in literature. New correlation equations were also proposed for correlating the estimated values of SGFE of ions in a specific solvent to the corresponding values in water and DMSO for protic and aprotic solvent. By using the proposed method in this work, it is possible to estimate the values of SGFE of ions in the solvents that there are no experimental and theoretical reports on them in literature provided that the appropriate and correct reference solvent is selected. Typically, this method was applied on two most popular solvents in organic chemistry including acetone and 1-propanol to estimate the SGFE of the considered ions in them for the first time.
Chemistry Department, Isfahan University of Technology , 84156-83111, Isfahan, Iran.
Hossein
H
Farrokhpour
Mohammad
M
Manassir