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Solvation free energies ∆G sol tot of cyclic polyethers (CH 2 CH 2 O) 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. Normal 0 21 false false false FR X-NONE X-NONE MicrosoftInternetExplorer4 /* Style Definitions */  table.MsoNormalTable  {mso-style-name:"Tableau Normal";  mso-tstyle-rowband-size:0;  mso-tstyle-colband-size:0;  mso-style-noshow:yes;  mso-style-priority:99;  mso-style-qformat:yes;  mso-style-parent:"";  mso-padding-alt:0cm 5.4pt 0cm 5.4pt;  mso-para-margin:0cm;  mso-para-margin-bottom:.0001pt;  mso-pagination:widow-orphan;  font-size:11.0pt;  font-family:"Calibri","sans-serif";  mso-ascii-font-family:Calibri;  mso-ascii-theme-font:minor-latin;  mso-fareast-font-family:"Times New Roman";  mso-fareast-theme-font:minor-fareast;  mso-hansi-font-family:Calibri;  mso-hansi-theme-font:minor-latin;  mso-bidi-font-family:"Times New Roman";  mso-bidi-theme-font:minor-bidi;}

journal of applied solution chemistry and modeling

Ab Initio and Density Functional Predictions of Solvation Free Energies of Cyclic Polyethers (CH2CH2O)n (n=2,6) in Aqueous and Tetrachloromethane Solutions