CONDUCTOR-LIKE SCREENING MODEL FOR REAL SOLVENTS - A NEW APPROACH TO THE QUANTITATIVE CALCULATION OF SOLVATION PHENOMENA

Starting from the question of why dielectric continuum models give a fairly good description of molecules in water and some other solvents, a totally new approach for the calculation of solvation phenomena is presented. It is based on the perfect, i.e., conductor-like, screening of the solute molecule and a quantitative calculation of the deviations from ideality appearing in real solvents. Thus, a new point of view to solvation phenomena is presented, which provides an alternative access to many questions of scientific and technical importance. The whole theory is based on the results of molecular orbital continuum solvation models. A few representative solvents are considered, and the use of the theory is demonstrated by the calculation of vapor pressures, surface tensions, and octanol/water partition coefficients.