Study of the kinetics of the isomerization of cis-dichlorodiammineplatinum in aqueous solution

Breusova-Baidala, Yu. G.; Zheligovskaya, N. N.; Spitsyn, V.I.

doi:10.1007/bf00923071

Cited by 2 publications

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“…Also, we wish to explore the hydrolysis of transplatin, to make a comparison between cis- and transplatins, and to investigate cis–trans isomerizations of platin and hydrolysis product, because these issues are of considerable importance in the chemistry of cisplatin but have not been investigated well. In particular, the cis–trans isomerization has not been theoretically studied at all, despite the experimental observation of cis–trans isomerization in aqueous solution. , In this work, we wish to present a comprehensive theoretical study of the chemistry of cis- and transplatins.…”

Section: Introductionmentioning

confidence: 99%

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Evaluation Procedure of Electrostatic Potential in 3D-RISM-SCF Method and Its Application to Hydrolyses of Cis- and Transplatin Complexes

Aono

Sakaki

2012

J. Phys. Chem. B

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In the three-dimensional reference interaction site model self-consistent field (3D-RISM-SCF) method, a switching function was introduced to evaluate the electrostatic potential (ESP) around the solute to smoothly connect the ESP directly calculated with the solute electronic wave function and that approximately calculated with solute point charges. Hydrolyses of cis- and transplatins, cis- and trans-PtCl(2)(NH(3))(2), were investigated with this method. Solute geometries were optimized at the DFT level with the M06-2X functional, and free energy changes were calculated at the CCSD(T) level. In the first hydrolysis, the calculated activation free energy is 20.8 kcal/mol for cisplatin and 20.3 kcal/mol for transplatin, which agrees with the experimental and recently reported theoretical results. A Cl anion, which is formed by the first hydrolysis, somehow favorably exists in the first solvation shell as a counteranion. The second hydrolysis occurs with a similar activation free energy (20.9 kcal/mol) for cisplatin but a somewhat larger energy (23.2 kcal/mol) for transplatin to afford cis- and trans-diaqua complexes. The Cl counteranion in the first solvation shell little influences the activation free energy but somewhat decreases the endothermicity in both cis- and transplatins. The present 3D-RISM-SCF method clearly displays the microscopic solvation structure and its changes in the hydrolysis, which are discussed in detail.

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Section: Introductionmentioning

confidence: 99%

“…In particular, the cis−trans isomerization has not been theoretically studied at all, despite the experimental observation of cis−trans isomerization in aqueous solution. 34,35 In this work, we wish to present a comprehensive theoretical study of the chemistry of cis-and transplatins.…”

Section: Introductionmentioning

confidence: 99%

Evaluation Procedure of Electrostatic Potential in 3D-RISM-SCF Method and Its Application to Hydrolyses of Cis- and Transplatin Complexes

Aono

Sakaki

2012

J. Phys. Chem. B

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A Keggin-type polyoxotungstate-coordinated diplatinum(II) complex: Synthesis, characterization, and stability of the cis-platinum(II) moieties in dimethylsulfoxide and water

Katô

Kato

2011

Inorganic Chemistry Communications

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Study of the kinetics of the isomerization of cis-dichlorodiammineplatinum in aqueous solution

Cited by 2 publications

References 0 publications

Evaluation Procedure of Electrostatic Potential in 3D-RISM-SCF Method and Its Application to Hydrolyses of Cis- and Transplatin Complexes

Evaluation Procedure of Electrostatic Potential in 3D-RISM-SCF Method and Its Application to Hydrolyses of Cis- and Transplatin Complexes

A Keggin-type polyoxotungstate-coordinated diplatinum(II) complex: Synthesis, characterization, and stability of the cis-platinum(II) moieties in dimethylsulfoxide and water

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