AbInitio and Density Functional Predictions of Solvation Free Energies of Cyclic Polyethers (CH₂CH₂O)_n (n=2,6) in Aqueous and Tetrachloromethane Solutions
Pages 216-224
B. Ariche, A. Rahmouni, H. Brahim, A. Guendouzi and K. Alali

DOI: http://dx.doi.org/10.6000/1929-5030.2013.02.04.2

Published: 25 November 2013

Abstract: Solvation free energies ∆G^sol_tot of cyclic polyethers (CH₂CH₂O)_n (n=2,6) in aqueous and tetrachloromethane solutions have been calculated at HF, MP2 and B3LYP/6-311G (d,p) levels of theory using CPCM, IEFPCM and SMD implicit solvation models. It has been found that ∆G^sol_tot are negative for both solvents, they increase linearly with system sizes and they are more important in water solution. The electrostatic contributions to the solvation free energies ∆G^sol_ele are also more important in water because of their polar nature. In water, CPCM and IEFPCM models give a close values, which are slightly different from SMD values. In tetrachloromethane solvent CPCM model seems overestimate ∆G^sol_ele. For both solvents the non-electrostatic contributions to the solvation free energies ∆G^sol_n-ele provided by SMD are remarkably different to those given by CPCM and IEFPCM models