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Comparison of theoretical models of solvation
Author(s) -
Stavrev Krassimir K.,
Tamm Toomas,
Zerner Michael C.
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)60:7<1585::aid-qua40>3.0.co;2-z
Subject(s) - solvation , implicit solvation , chemistry , work (physics) , molecule , statistical physics , hydrogen atom , hydrogen bond , dielectric , force field (fiction) , hydrogen , computational chemistry , water model , solvation shell , london dispersion force , thermodynamics , chemical physics , molecular dynamics , physics , van der waals force , quantum mechanics , group (periodic table) , organic chemistry
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. © 1996 John Wiley & Sons, Inc.