The solvent effect on the aquation processes of the cis-dichloro(ethylenediammine)platinum(II) using continuum solvation models

The present Letter describes a systematic analysis of the solvent effect on the hydrolysis process of an important cisplatin analogue (cis-DEP). Self-consistent reaction field continuum models were used to include the solvent effect at the HF, DFT and MP2 levels of theory. A disagreement between the gas phase calculated (k2=1.92×10−11 M−1 s−1) and experimental (k2=4.4×10−5 M−1 s−1) rate constant for the second aquation reaction of cis-DEP was recently reported by us. The value calculated in aqueous solution at the PCM–MP2 level was 2.87 × 10−5 M−1 s−1 in perfect accordance with experiment. Calculations using spherical cavity SCRF model require inclusion of high order multipole terms (up to octupole).