What Controls Partitioning of the Nucleic Acid Bases Between Chloroform and Water?

Giesen, D. J.; Chambers, C. C.; Cramer, C. J.; Truhlar, D. G.
J. Phys. Chem. B 1997, 101, 5084.

The free energies of partitioning between water and chloroform are predicted for six nucleic acid bases using the SM5.4/A water and chloroform solvation models. We obtain a mean unsigned accuracy of 0.2 log₁₀ units compared to experiment. Predictions are made for an additional six unnatural nucleic acid bases. Functional group contributions to the solvent-solvent partitioning phenomenon are examined and the validity of fragment-based partitioning models is assessed

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