Calculation of the solvation free energy of neutral and ionic molecules in diverse solvents

Sehan Lee, Kwang Hwi Cho, Chang Joon Lee, Go Eun Kim, Chul Hee Na, Youngyong In, Kyoung Tai No

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Abstract

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.

Original languageEnglish
Pages (from-to)105-114
Number of pages10
JournalJournal of Chemical Information and Modeling
Volume51
Issue number1
DOIs
Publication statusPublished - 2011 Jan 24

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All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications
  • Library and Information Sciences

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