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Aquation

About: Aquation is a research topic. Over the lifetime, 1443 publications have been published within this topic receiving 17507 citations.


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TL;DR: The lability of the aqua ligand in 2 suggests that this complex is a potential active species responsible for the high antitumor activity of trans-[Ru(III)Cl4(Hind)2](-).
Abstract: Aquation of the investigational anticancer drug trans-[Ru(III)Cl4(Hind)2](-) (1, KP1019) results in the formation of mer,trans-[Ru(III)Cl3(Hind)2(H2O)] (2), which was isolated in high yield (85%) and characterized by spectroscopic methods and X-ray crystallography. Dissolution of 2 in acetone, led to its dimerization into [Ru(III)2(mu-Cl)2Cl4(Hind)4] x 2 (Me)2CO (3) in 79% yield, with release of two water molecules. Complex 2 reacts readily with nucleophilic organic molecules, viz., methanol or dimethyl sulfide, at room temperature by replacement of the aqua ligand to give mer,trans-[Ru(III)Cl3(Hind)2(MeOH)] (4) and mer,trans-[Ru(III)Cl3(Hind)2(Me2S)] (5) in 58 and 64% yield, respectively. By reaction of 2 with DMSO at room temperature or dimethyl sulfide at elevated temperatures trans,trans,trans-[Ru(II)Cl2(Hind)2(Me2S)2] (6) and trans,trans,trans-[Ru(II)Cl2(Hind)2(S-DMSO)2] (7) were prepared in 64 and 75% yield, respectively. Dissolution of 2 in acetonitrile or benzonitrile gave rise to mer,trans-[Ru(III)Cl3(Hind)(HNC(Me)ind)] (8a), mer,trans-[Ru(III)Cl3(Hind)(HNC(Ph)ind)] (8b), and trans,trans-[Ru(III)Cl2(HNC(Me)ind)2]Cl (9) in 67, 50, and 23% yield, respectively, upon metal-assisted iminoacylation of indazole, which is unprecedented for ruthenium(III). Furthermore, complex 2 reacts with the DNA-model bases 9-methyladenine (9-meade) and N6,N6-dimethyladenine (6-me2ade) to yield mer,trans-[Ru(III)Cl3(Hind)2(9-meade)] (10) and mer,trans-[Ru(III)Cl3(Hind)2(6-me2ade)] (11) with the purine bases bound to the Ru(III) center via N7 and N3, respectively. Complex 11 represents the first ruthenium complex in which the coordination of the purine ligand N6,N6-dimethyladenine occurs via N3. In addition, the polymer [Na(EtOAc)2Ru(III)(mu-Cl)4(Hind)2]n (12) was crystallized from ethyl acetate/diethyl ether solutions of Na[trans-Ru(III)Cl4(Hind)2] x 1.5 H2O (1a). The reported complexes were characterized by elemental analysis, IR and UV-vis spectroscopy, ESI mass spectrometry, cyclic voltammetry, and X-ray crystallography. Electrochemical investigations give insight into the mechanistic details of the solvolytic behavior of complex 2. The lability of the aqua ligand in 2 suggests that this complex is a potential active species responsible for the high antitumor activity of trans-[Ru(III)Cl4(Hind)2](-).

51 citations

Journal ArticleDOI
TL;DR: In this article, the activation of anti-tumour drug cis-diamminedichloroplatinum(II) (cisplatin) is explored using hybrid Hartree-Fock-density functional theory (the B3LYP functional).
Abstract: The activation of anti-tumour drug cis-diamminedichloroplatinum(II) (cisplatin) is explored using hybrid Hartree–Fock-density functional theory (the B3LYP functional). Two models are employed – a small model in which only the moieties taking part in the stepwise activation process (cis-Pt[NH3]2[Cl]2 + H2O → cis-Pt[Cl][NH3]2[H2O]+ + Cl− and cis-Pt[Cl][NH3]2 [H2O]+ + H2O → cis-Pt[NH3]2[H2O]2+ + Cl−) are included, and a larger model initially including six water molecules. It is concluded that the overall energetics are strongly dependent on both basis set level used and on the explicit solvatization of the leaving chloride ligands. The main effect is found for the relative energy of the intermediate, the singly aquated species, where the smaller model predicts this to be endothermic by around 6 kcal/mol irrespective of inclusion of vibrational effects or solvation model. With the larger model, the first activation step is thermoneutral with an activation barrier of 22.9 kcal/mol, whereas the second aquation...

51 citations

Journal ArticleDOI
TL;DR: Etude en solution aqueuse. Le complexe subit une aquation rapide avec formation du complexe [Ru(EDTA-H)H 2 O]don on calcule constantes de dissociation et dhydrolyse as discussed by the authors.
Abstract: Etude en solution aqueuse. Le complexe subit une aquation rapide avec formation du complexe [Ru(EDTA-H)H 2 O] dont on calcule constantes de dissociation et d'hydrolyse. Avec H 2 O 2 on obtient [(EDTA-H)Ru III (H 2 O 2 )Ru III (EDTA-H)]

51 citations

Journal ArticleDOI
TL;DR: In this paper, the cytological stain, ruthenium red, effectively inihibits mitochondrial Ca 2+ aq uptake; however, the majority of this activity has been attributed to an impurity.
Abstract: The cytological stain, ruthenium red, effectively inihibits mitochondrial Ca 2+ aq uptake; however, the majority of this activity has been attributed to an impurity. This component has now been isolated and a derivative, μ-O-[(HCO 2 )(NH 3 ) 4 Ru] 2 Cl 3 , characterized by X-ray diffraction, spectroscopy, and electrochemistry. The compound crystallizes in the orthorhombic space group Pnn2 (No. 34), with unit cell constants of a=8.588 (1), b=13.335 (2), c=7.602 (2) A, Z=2, and R=0.024. The bridging Ru-O bond is quite short (1.8240(6) A), while the Ru-O formate bond length (2.033(3) A) is typical for a Ru-O single bond

50 citations

Journal ArticleDOI
TL;DR: The octahedral manganese(III) complex has been synthesized and structurally characterized by single-crystal X-ray diffraction study as discussed by the authors, which shows that the metal center is six-coordinate with distorted octagonal geometry and the bond lengths are 2.621(6) and 2.333(2) A.

50 citations

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Performance
Metrics
No. of papers in the topic in previous years
YearPapers
20232
20226
202111
202010
201914
20187