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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/60076658:12110/11:43882877

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BJ - Termodynamika

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2011

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

—

Svazek periodika

134

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

1-10

Kód UT WoS článku

000286471900061

EID výsledku v databázi Scopus

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