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 f airly good description of molecules in water and some other solvents, a totally new approach for the calculation of solvation phenomena is p resented. It is based on the perfect, i.e., conductor-like, screening of the solute molecule and a quantitative calculation of the deviation s from ideality appearing in real solvents. Thus, a new point of view to solvation phenomena is presented, which provides an alternative acc ess to many questions of scientific and technical importance. The whol e theory is based on the results of molecular orbital continuum solvat ion models. A few representative solvents are considered, and the use of the theory is demonstrated by the calculation of vapor pressures, s urface tensions, and octanol/water partition coefficients.