Calculation of the Solvation Free Energy of Neutral and Ionic Molecules in Diverse Solvents
- Authors
- Lee, Sehan; Cho, Kwang-Hwi; Lee, Chang Joon; Kim, Go Eun; Na, Chul Hee; In, Youngyong; No, Kyoung Tai
- Issue Date
- Jan-2011
- Publisher
- AMER CHEMICAL SOC
- Citation
- JOURNAL OF CHEMICAL INFORMATION AND MODELING, v.51, no.1, pp.105 - 114
- Journal Title
- JOURNAL OF CHEMICAL INFORMATION AND MODELING
- Volume
- 51
- Number
- 1
- Start Page
- 105
- End Page
- 114
- URI
- http://scholarworks.bwise.kr/ssu/handle/2018.sw.ssu/13739
- DOI
- 10.1021/ci100299m
- ISSN
- 1549-9596
- 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.
- Files in This Item
- There are no files associated with this item.
- Appears in
Collections - College of Natural Sciences > School of Systems and Biomedical Science > 1. Journal Articles
![qrcode](https://api.qrserver.com/v1/create-qr-code/?size=55x55&data=https://scholarworks.bwise.kr/ssu/handle/2018.sw.ssu/13739)
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.