Comparison of hydration reactions for "piano-stool" RAPTA-B and [Ru(eta(6) - arene)(en)Cl](+) complexes: Density functional theory computational study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F11%3A10109028" target="_blank" >RIV/00216208:11320/11:10109028 - isvavai.cz</a>
Alternative codes found
RIV/60076658:12110/11:43882877
Result on the web
<a href="http://dx.doi.org/10.1063/1.3515534" target="_blank" >http://dx.doi.org/10.1063/1.3515534</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.3515534" target="_blank" >10.1063/1.3515534</a>

Result language
angličtina
Original language name
Comparison of hydration reactions for "piano-stool" RAPTA-B and [Ru(eta(6) - arene)(en)Cl](+) complexes: Density functional theory computational study
Original language description
The hydration process for two Ru(II) representative half-sandwich complexes: Ru(arene)(pta)Cl(2) (from the RAPTA family) and [Ru(arene)(en)Cl](+) (further labeled as Ru_en) were compared with analogous reaction of cisplatin. In the study, quantum chemical methods were employed. All the complexes were optimized at the B3LYP/6-31G(d) level using Conductor Polarizable Continuum Model (CPCM) solvent continuum model and single-point (SP) energy calculations and determination of electronic properties were performed at the B3LYP/6-311++G(2df, 2pd)/CPCM level. It was found that the hydration model works fairly well for the replacement of the first chloride by water where an acceptable agreement for both Gibbs free energies and rate constants was obtained. However, in the second hydration step worse agreement of the experimental and calculated values was achieved. In agreement with experimental values, the rate constants for the first step can be ordered as RAPTA-B } Ru_en } cisplatin. The rate
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BJ - Thermodynamics
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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