Nikolov, G. S. and Trendavilova, N. and Schönenberger, Helmut and Gust, Ronald and Kritzenberger, J. and Yersin, Hartmut (1994) Molecular mechanical and quantum chemical study on the species involved in the hydrolysis of cis-diaminedichloro-platinum(II) and substituted bis(ethylenediamine)dichloro-platinum(II) complexes. Part I. Reactans and products. Inorganica Chimica Acta 217 (1-2), pp. 159-170.
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Cisplatin and its substituted ethylenediamine derivatives, cis-PtCl₂(R₂en) (en = ethylenediamine, R = H, Ph (phenyl), 2-, 3- and 4-PhOH) have been studied with respect to the first step of their hydrolysis reaction. The geometry of the reactants and products was determined by molecular mechanics (MM). The MM optimized structures were used to calculate by the extended Huckel method the charge distribution and relative electronic energies. The MM and EH calculations were carried out with different ligand conformations. Due to increased non-bonded repulsion, with increasing ligand bulkiness, the square planar arrangement is the preferred geometry also by the MM results. This additlonal (to the electronic) stabilization of the square planar arrangement around Pt(II) is unfavorable for the aquation process. The thermodynamic stabilities correlate with the rate of hydrolysis of meso-, (+)- and (-)-[1,2-bis(2hydroxyphenyl)ethylenediamine]dichloroplatinum(II) (3-PtCI₂). The slower rate of hydrolysis of the meso diastereoisomer as compared with that of the d, I species of 3-PtCI₂ is explained by the presence of a 5th Pt-0 contact in the meso diastereoisomer which hinders the entrance of the water molecule and makes the hydrolysis slower.
|Institutions:||Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Light and Matter) > Prof. Dr. Hartmut Yersin|
|Subjects:||500 Science > 540 Chemistry & allied sciences|
|Refereed:||Yes, this version has been refereed|
|Created at the University of Regensburg:||Yes|
|Owner:||Prof. Dr. Hartmut Yersin|
|Deposited On:||01 Mar 2011 12:24|
|Last Modified:||01 Mar 2011 12:24|
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