Abstract
The influence of the cavity shape on the solvent effect is studied for organometallic solutes, using a multipolar treatment in SCRF calculations. Alternative ellipsoidal cavities are presented for which all van der Waals spheres of the solute lie within the cavity. A spherical cavity, several ellipsoidal cavities and a “molecular surface” cavity combined with a multipolar treatment are compared to an isodensity surface used with a polarization continuum model (SCI-PCM). The spherical cavity and the ellipsoidal cavities previously proposed are not satisfactory, while the results given by one of the alternative ellipsoidal cavities and a “molecular shape” cavity are close to those of the SCI-PCM model. All calculations are performed at MP2 level, using a geometry optimized in vacuum at the DFT-B3LYP level.
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