Hybrid Solvation Model with First Solvation Shell for Calculation of Solvation Free Energy

Hybrid Solvation Model with First Solvation Shell for Calculation of Solvation Free Energy 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png ChemPhysChem Wiley

Hybrid Solvation Model with First Solvation Shell for Calculation of Solvation Free Energy

ChemPhysChem, Volume 21 (8) – Aug 20, 2021

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Publisher
Wiley
Copyright
© 2020 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim
ISSN
1439-4235
eISSN
1439-7641
DOI
10.1002/cphc.202000039
Publisher site
See Article on Publisher Site

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.

Journal

ChemPhysChemWiley

Published: Aug 20, 2021

Keywords: ; ; ; ;

References

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