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Comparison of theoretical models of solvation

✍ Scribed by Krassimir K. Stavrev; Toomas Tamm; Michael C. Zerner

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
743 KB
Volume
60
Category
Article
ISSN
0020-7608

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✦ Synopsis

In this work, we examine several continuum models for estimating the free energy of solvation. We find statistically that the best overall one-parameter fit depends only on whether there is a hydrogen bond or not. Within the non-hydrogen-bonded set of molecules, a three-parameter fit including molecular volume, molecular surface area, and the electrostatic component from any reaction field model is quite successful. We do not find a strong bias for any of the dielectric models, although the PCM model of Tomasi and co-workers seems to slightly surpass the others. Within the hydrogen-bonded set of compounds, a good fit can be obtained simply by considering the surface accessible area of each atom, together with a dispersion and electrostatic interaction descriptor (a six-parameter fit). Such a model, containing primarily nonquantum chemical descriptors, extrapolates very well to the solvation energies of the non-hydrogen-bonded set with an overall R 2 = 0.9334.

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