Development of surface-SFED models for polar solvents

Area of Science:

• Computational chemistry
• Physical chemistry

Background:

• Solvation free energy is crucial for understanding chemical processes in solution.
• Accurate prediction of solvation free energy is challenging, especially for polar solvents.

Purpose of the Study:

• To develop accurate surface grid-based solvation free energy density (Surface-SFED) models for 36 polar solvents.
• To improve model accuracy by incorporating an advanced hydrogen bond prediction model.

Main Methods:

• Parametrization of Surface-SFED models using experimental solvation free energies.
• Integration of an elaborate hydrogen bond acidity and basicity prediction model.
• Development of two parametrizations: Surface-SFED/HB(exp) using experimental data and Surface-SFED/HB(cal) using empirical data.

Main Results:

• Developed Surface-SFED models for 36 polar solvents.
• Achieved mean absolute errors of 0.49 kcal/mol for Surface-SFED/HB(exp) and 0.54 kcal/mol for Surface-SFED/HB(cal).
• Identified inaccuracy in empirical hydrogen bond acidity/basicity values as a key error source for Surface-SFED/HB(cal).

Conclusions:

• The developed Surface-SFED models show good agreement with experimental results.
• Surface-SFED/HB(exp) demonstrates high accuracy for predicting solvation free energies.
• The models provide a valuable tool for computational chemistry research involving polar solvents.