Quantum chemical modeling of the reduction of cis-diammineplatinum(IV) tetrachloride [Pt(NH3)2Cl4] by methyl thiolate anion |
| |
| Authors: | Dobrogorskaia-Méreau Ia I Nemukhin A V |
| |
| Affiliation: | Laboratoire de Physico-Chimie Moléculaire, Université Bordeaux 1, Bat. A12, 33405 Talence cedex, France. ydobrogorskaya@yahoo.com |
| |
| 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. |
| |
| Keywords: | cis‐[Pt(NH3)2Cl4] complex reduction modeling methyl thiolate anion QM/MM |
| 本文献已被 PubMed 等数据库收录！ |
