Hybrid Solvation Model with First Solvation Shell for Calculation of Solvation Free Energy |
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Authors: | Xin Xin Xiao Niu Wanqi Liu Prof. Dunyou Wang |
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Affiliation: | College of Physics and Electronics, Shandong Normal University, Jinan, Shandong, 250014 China |
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Abstract: | We present a hybrid solvation model with first solvation shell to calculate solvation free energies. This hybrid model combines the quantum mechanics and molecular mechanics methods with the analytical expression based on the Born solvation model to calculate solvation free energies. Based on calculated free energies of solvation and reaction profiles in gas phase, we set up a unified scheme to predict reaction profiles in solution. The predicted solvation free energies and reaction barriers are compared with experimental results for twenty bimolecular nucleophilic substitution reactions. These comparisons show that our hybrid solvation model can predict reliable solvation free energies and reaction barriers for chemical reactions of small molecules in aqueous solution. |
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Keywords: | solvation free energy first solvation shell Born solvation model quantum mechanics/molecular mechanics reaction barrier |
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