title: Quantum chemical modeling of the reduction of cis-diammineplatinum(IV) tetrachloride [Pt(NH3)2Cl4] by methyl thiolate anion.
abstract: We present here both an ab initio and quantum mechanical/molecular mechanical (QM/MM) study of the cis-[Pt(NH3)2Cl4] complex reduction by methyl thiolate anion, SCH(-3), which is used as a model of glutathione. Geometry and electronic structure of cis-[Pt(NH3)2Cl4] are determined without and in aqueous medium. The mechanism of the reaction of reduction is characterized. The calculated activation energy of the reaction compares remarkably well with the experimental value.
authors.affiliation: Laboratoire de Physico-Chimie Moléculaire, Université Bordeaux 1, Bât. A12, 33405 Talence cedex, France. ydobrogorskaya@yahoo.com
authors.forename: Ia I
authors.initials: IaI
authors.lastname: Dobrogorskaia-Méreau
authors.forename: A V
authors.initials: AV
authors.lastname: Nemukhin
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry*; D005978:Glutathione; D007700:Kinetics; D008956:Models, Chemical; D008968:Molecular Conformation; D009944:Organoplatinum Compounds / Q000737:chemistry*; D010084:Oxidation-Reduction; D013237:Stereoisomerism; D013438:Sulfhydryl Compounds / Q000737:chemistry*
chemical_list: D000970:Antineoplastic Agents; D009944:Organoplatinum Compounds; D013438:Sulfhydryl Compounds; C501018:diammineplatinum(IV) tetrachloride; D005978:Glutathione