✦ LIBER ✦
Quantum chemical modeling of the reduction of cis-diammineplatinum(IV) tetrachloride [Pt(NH3)2Cl4] by methyl thiolate anion
✍ Scribed by Ia. I. Dobrogorskaia–Méreau; A. V. Nemukhin
- Publisher
- John Wiley and Sons
- Year
- 2005
- Tongue
- English
- Weight
- 227 KB
- Volume
- 26
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
Abstract
We present here both an ab initio and quantum mechanical/molecular mechanical (QM/MM) study of the cis‐[Pt(NH~3~)~2~Cl~4~] complex reduction by methyl thiolate anion, SCH, which is used as a model of glutathione. Geometry and electronic structure of cis‐[Pt(NH~3~)~2~Cl~4~] 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. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 865–870, 2005