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Statements

Subject Item
n2:RIV%2F00216208%3A11320%2F11%3A10109028%21RIV12-GA0-11320___
rdf:type
n8:Vysledek skos:Concept
dcterms: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 constants correlate well with binding energies (BEs) of the Pt/Ru-Cl bond in the reactant complexes. Substitution reactions on Ru_en and cisplatin complexes proceed only via pseudoassociative (associative interchange) mechanism. On the other hand in the case of RAPTA there is also possible a competitive dissociation mechanism with metastable penta-coordinated intermediate. The first hydration step is slightly endothermic for all three complexes by 3-5 kcal/mol. Estimated BEs confirm that the benzene ligand is relatively weakly bonded assuming the fact that it occupies three coordination positions of the Ru(II) cation. (C) 2011 American Institute of Physics. 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 constants correlate well with binding energies (BEs) of the Pt/Ru-Cl bond in the reactant complexes. Substitution reactions on Ru_en and cisplatin complexes proceed only via pseudoassociative (associative interchange) mechanism. On the other hand in the case of RAPTA there is also possible a competitive dissociation mechanism with metastable penta-coordinated intermediate. The first hydration step is slightly endothermic for all three complexes by 3-5 kcal/mol. Estimated BEs confirm that the benzene ligand is relatively weakly bonded assuming the fact that it occupies three coordination positions of the Ru(II) cation. (C) 2011 American Institute of Physics.
dcterms:title
Comparison of hydration reactions for %22piano-stool%22 RAPTA-B and [Ru(eta(6) - arene)(en)Cl](+) complexes: Density functional theory computational study Comparison of hydration reactions for %22piano-stool%22 RAPTA-B and [Ru(eta(6) - arene)(en)Cl](+) complexes: Density functional theory computational study
skos:prefLabel
Comparison of hydration reactions for %22piano-stool%22 RAPTA-B and [Ru(eta(6) - arene)(en)Cl](+) complexes: Density functional theory computational study Comparison of hydration reactions for %22piano-stool%22 RAPTA-B and [Ru(eta(6) - arene)(en)Cl](+) complexes: Density functional theory computational study
skos:notation
RIV/00216208:11320/11:10109028!RIV12-GA0-11320___
n8:predkladatel
n21:orjk%3A11320
n3:aktivita
n5:Z n5:P n5:I
n3:aktivity
I, P(GAP205/10/0228), P(ME10149), Z(MSM0021620835)
n3:cisloPeriodika
2
n3:dodaniDat
n12:2012
n3:domaciTvurceVysledku
n6:1097318 n6:3976041
n3:druhVysledku
n19:J
n3:duvernostUdaju
n10:S
n3:entitaPredkladatele
n18:predkladatel
n3:idSjednocenehoVysledku
191148
n3:idVysledku
RIV/00216208:11320/11:10109028
n3:jazykVysledku
n16:eng
n3:klicovaSlova
HYDROLYSIS PRODUCTS; PLATINUM(II) COMPLEXES; CIS-DIAMMINEDICHLOROPLATINUM; ORGANOMETALLIC RUTHENIUM(II); AB-INITIO; DNA PURINE-BASES; CANCER-CELL CYTOTOXICITY; ANTICANCER DRUG CISPLATIN; QUANTUM-CHEMICAL CALCULATIONS; RUTHENIUM(II) ARENE COMPLEXES
n3:klicoveSlovo
n4:QUANTUM-CHEMICAL%20CALCULATIONS n4:CANCER-CELL%20CYTOTOXICITY n4:CIS-DIAMMINEDICHLOROPLATINUM n4:ORGANOMETALLIC%20RUTHENIUM%28II%29 n4:PLATINUM%28II%29%20COMPLEXES n4:RUTHENIUM%28II%29%20ARENE%20COMPLEXES n4:ANTICANCER%20DRUG%20CISPLATIN n4:AB-INITIO n4:DNA%20PURINE-BASES n4:HYDROLYSIS%20PRODUCTS
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[478A54F42229]
n3:nazevZdroje
Journal of Chemical Physics
n3:obor
n17:BJ
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
3
n3:projekt
n7:ME10149 n7:GAP205%2F10%2F0228
n3:rokUplatneniVysledku
n12:2011
n3:svazekPeriodika
134
n3:tvurceVysledku
Burda, Jaroslav Futera, Zdeněk Chval, Zdeněk
n3:wos
000286471900061
n3:zamer
n14:MSM0021620835
s:issn
0021-9606
s:numberOfPages
10
n13:doi
10.1063/1.3515534
n15:organizacniJednotka
11320