We developed surface grid-based solvation free energy density (Surface-SFED) models for 36 commonly used polar solvents. The parametrization was performed with a large and diverse set of experimental solvation free energies mainly consisting of combinations of polar solvent and multipolar solute. Therefore, the contribution of hydrogen bonds was dominant in the model. In order to increase the accuracy of the model, an elaborate version of a previous hydrogen bond acidity and basicity prediction model was introduced. We present two parametrizations for use with experimentally determined (Surface-SFED/HBexp) and empirical (Surface-SFED/HBcal) hydrogen bond acidity and basicity values. Our computational results agreed well with experimental results, and inaccuracy of empirical hydrogen bond acidity and basicity values was the main source of error in Surface-SFED/HB cal. The mean absolute errors of Surface-SFED/HBexp and Surface-SFED/HBcal were 0.49 and 0.54 kcal/mol, respectively.
All Science Journal Classification (ASJC) codes
- Chemical Engineering(all)
- Computer Science Applications
- Library and Information Sciences