Calculation of the solvation free energy of neutral and ionic molecules in diverse solvents.
The solvation free energy density (SFED) model was modified to extend its applicability and predictability. The parametrization process was performed with a large, diverse set of solvation free energies that included highly polar and ionic molecules. The mean absolute error for 1200 solvation free energies of the 379 neutral molecules in 9 organic solvents and water was 0.40 kcal/mol, and for 90 hydration free energies of ions was 1.7 kcal/mol. Overall, the calculated solvation free energies of a wide range of solute functional groups in diverse solvents were consistent with experimental data.
Department of Biotechnology, Yonsei University, Seoul 120-749, Korea.
Sehan
S
Lee
Kwang-Hwi
KH
Cho
Chang Joon
CJ
Lee
Go Eun
GE
Kim
Chul Hee
CH
Na
Youngyong
Y
In
Kyoung Tai
KT
No
D008958:Models, Molecular; D009930:Organic Chemicals / Q000737:chemistry; D012997:Solvents / Q000737:chemistry*; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
D009930:Organic Chemicals; D012997:Solvents; D014867:Water