Abstract
The enthalpic and entropic contributions to the free energy of hydration of a series of neutral solutes are analyzed by means of continuum solvation methods based on the Miertus–Scrocco–Tomasi (MST) method. Particular attention is paid to the partitioning of the enthalpic and entropic components of the hydration free energy into its electrostatic and non-electrostatic terms. The results provide a basis to design further refinements of continuum solvation models
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Acknowledgments
We are grateful to Prof. J. Tomasi for providing us with his original code of the PCM model, which was modified by us to carry out the MST calculations. This work has been supported by the Ministerio de Ciencia y Tecnología (CTQ2005-08797-C02-01/BQU) the Centre de Supercomputació de Catalunya and the Barcelona Supercomputing Center.
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Bidon-Chanal, A., LÓpez, J.M., Orozco, M., Luque, F.J. (2008). Thermochemical Analysis of the Hydration of Neutral Solutes. In: Canuto, S. (eds) Solvation Effects on Molecules and Biomolecules. Challenges and Advances in Computational Chemistry and Physics, vol 6. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-8270-2_4
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DOI: https://doi.org/10.1007/978-1-4020-8270-2_4
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