Unsupported single-walled water cluster nanotube: A novel hydrogen bonding pattern for water organization

Albertí, Francisca M.; Mihály, Tímea; Lippert, Bernhard; Miguel, Pablo J. Sanz

doi:10.1039/c2ce25647a

Cited by 10 publications

(4 citation statements)

References 30 publications

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“…Selected interatomic distances and angles of 3 are compiled in Table . Structural details of compound 2 and specifically its amazing arrangement of water molecules in the crystal structure have been recently reported by us …”

Section: Resultsmentioning

confidence: 87%

“…Structural details of compound 2 and specifically its amazing arrangement of water molecules in the crystal structure have been recently reported by us. 16 Both cations differ in water content (crystal packing), space groups of the unit cells, namely R−3 (2) and P−1 (3), and some additional aspects: The dien ligands of Pt II (2) and Pd II (3) ions display opposite δλ and λδ "sting ray" conformations of their dien ligands, 31 Equilibrium is rapidly reached, and there is no spectral change with time at neutral pD. We originally considered the possibility that signals of the Pt starting compound might be due to an impurity, but dilution experiment unambiguously revealed that it is formed in a dissociative process.…”

Section: Methodsmentioning

confidence: 99%

“…K 2 PtCl 4 , K 2 PdCl 4 , and adenine were of commercial origin. 9-Methyladenine (9-MeA), [Pt(9-MeAH- N 7)Cl 3 ], [Pt(NH 3 ) 3 (9-MeA- N 7)](ClO 4 ) 2 , [(dien)Pd( N 1 - 9-MeA- N 7)Pt(NH 3 ) 3 ](ClO 4 ) 4 ·9.33H 2 O ( 2 ), [Pt(dien)I]I, [Pd(dien)I]I, and [Pd(trpy)Cl]Cl were prepared as reported in the literature. C8-Deuterated 9-MeA (9-MeA- d 8) was obtained by treating 9-MeA in D 2 O at 80 °C …”

Section: Methodsmentioning

confidence: 99%

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Multiple Metal Binding to the 9-Methyladenine Model Nucleobase Involving N1, N6, and N7: Discrete Di- and Trinuclear Species with Different Combinations of Monofunctional Pd^II and Pt^II Entities

et al. 2012

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Several di- and trinuclear metal complexes consisting of the model nucleobase 9-methyladenine (9-MeA) or its mono-deprotonated form (9-MeA(-)) and monofunctional (dien)Pd(II), (dien)Pt(II), (NH(3))(3)Pt(II), or (trpy)Pd(II) in different combinations have been prepared and/or studied in solution by NMR spectroscopy: [{Pd(dien)}(3)(9-MeA(-)-N1,N6,N7)]Cl(3.5)(PF(6))(1.5)·3H(2)O (1), [(dien)Pd(N1-9-MeA-N7)Pt(NH(3))(3)](ClO(4))(4)·9.33H(2)O (2), [(dien)Pt(N1-9-MeA-N7)Pt(NH(3))(3)](ClO(4))(4)·H(2)O (3), and [{(trpy)Pd}(2)(N1,N6-9-MeA(-)-N7)Pt(NH(3))(3)](ClO(4))(5)·3H(2)O (4). A migration product of 3, [(dien)Pt(N6-9-MeA(-)-N7)Pt(NH(3))(3)](3+) (3a), has been identified in solution. Unlike Pt-adenine bonds, Pd-adenine bonds are substantially labile, and consequently all Pd-containing complexes discussed here (1, 2, 4) exist in aqueous solution in equilibria of slowly interconverting species, which give rise to individual resonances in the (1)H NMR spectra. For example, 1 exists in an equilibrium of five adenine-containing species when dissolved in D(2)O, 2 undergoes dissociation to [Pt(NH(3))(3)(9-MeA-N7)](2+) or forms the migration product [(dien)Pd(N6-9-MeA(-)-N7)Pt(NH(3))(3)](3+) (2a), depending on pD, and 4 loses both (trpy)Pd(II) entities as the pD is increased. In no case is Pd binding to N3 of the adenine ring observed. A comparison of the solid-state structures of the two trinuclear complexes 1 and 4 reveals distinct differences between the Pd atoms bonded to N1 and N6 in that these are substantially out of the nucleobase plane in 1, by ca. 0.6 Å and -1.0 Å, respectively, whereas they are coplanar with the 9-MeA(-) plane in 4. These out-of-plane movements of the two (dien)Pd(II) units in 1 are not accompanied by changes in hybridization states of the N1 and N6 atoms.

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Section: Resultsmentioning

confidence: 87%

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

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Multiple Metal Binding to the 9-Methyladenine Model Nucleobase Involving N1, N6, and N7: Discrete Di- and Trinuclear Species with Different Combinations of Monofunctional Pd^II and Pt^II Entities

et al. 2012

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“…Structural details regarding the compounds listed in Fig. 22 have been published [229][230][231][232].…”

Section: Selected Derivativesmentioning

confidence: 99%

Beyond Sole Models for the First Steps of Pt-Dna Interactions: Fundamental Properties of Mono(Nucleobase) Adducts of Ptii Coordination Compounds

Lippert¹,

Miguel²

2022

SSRN Journal

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The exocyclic amino group of adenine in PtII and PdII complexes: a critical comparison of the X-ray crystallographic structural data and gas phase calculations

Silaghi-Dumitrescu

Mihály

et al. 2017

J Biol Inorg Chem

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A detailed computational (DFT level of theory) study regarding the nature of the exocyclic amino group, N6H, of the model nucleobase 9-methyladenine (9MeA) and its protonated (9MeAH) and deprotonated forms (9MeA), free and metal-complexed, has been conducted. The metals are Pt and Pd, bonded to nitrogen-containing co-ligands (NH, dien, bpy), with N1, N6, and N7 being the metal-binding sites, individually or in different combinations. The results obtained from gas phase calculations are critically compared with X-ray crystallography data, whenever possible. In the majority of cases, there is good qualitative agreement between calculated and experimentally determined C6-N6 bond lengths, but calculated values always show a trend to larger values, by 0.02-0.08 Å. Both methods indicate, with few exceptions, a high degree of double-bond character of C6-N6, consistent with an essentially sp-hybridized N6 atom. The shortest values for C6-N6 distances in X-ray crystal structures are around 1.30 Å. Exceptions refer to cases in which DFT calculations suggest the existence of a hydrogen bond with N6H acting as a H bond acceptor, hence a situation with N6 having undergone a substantial hybridization shift toward sp. Nevertheless, even in these cases the C6-N6 bond (1.392 Å) is still halfway between a typical C-N single bond (1.48 Å) and a typical C=N double bond (1.28 Å). This scenario is, however, not borne out by X-ray crystallographic results, and is attributed to the absence of counter anions and solvent molecules in the calculated structures.

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Unsupported single-walled water cluster nanotube: A novel hydrogen bonding pattern for water organization

Cited by 10 publications

References 30 publications

Multiple Metal Binding to the 9-Methyladenine Model Nucleobase Involving N1, N6, and N7: Discrete Di- and Trinuclear Species with Different Combinations of Monofunctional Pd^II and Pt^II Entities

Multiple Metal Binding to the 9-Methyladenine Model Nucleobase Involving N1, N6, and N7: Discrete Di- and Trinuclear Species with Different Combinations of Monofunctional Pd^II and Pt^II Entities

Beyond Sole Models for the First Steps of Pt-Dna Interactions: Fundamental Properties of Mono(Nucleobase) Adducts of Ptii Coordination Compounds

The exocyclic amino group of adenine in PtII and PdII complexes: a critical comparison of the X-ray crystallographic structural data and gas phase calculations

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Unsupported single-walled water cluster nanotube: A novel hydrogen bonding pattern for water organization

Cited by 10 publications

References 30 publications

Multiple Metal Binding to the 9-Methyladenine Model Nucleobase Involving N1, N6, and N7: Discrete Di- and Trinuclear Species with Different Combinations of Monofunctional PdII and PtII Entities

Multiple Metal Binding to the 9-Methyladenine Model Nucleobase Involving N1, N6, and N7: Discrete Di- and Trinuclear Species with Different Combinations of Monofunctional PdII and PtII Entities

Beyond Sole Models for the First Steps of Pt-Dna Interactions: Fundamental Properties of Mono(Nucleobase) Adducts of Ptii Coordination Compounds

The exocyclic amino group of adenine in PtII and PdII complexes: a critical comparison of the X-ray crystallographic structural data and gas phase calculations

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Multiple Metal Binding to the 9-Methyladenine Model Nucleobase Involving N1, N6, and N7: Discrete Di- and Trinuclear Species with Different Combinations of Monofunctional Pd^II and Pt^II Entities

Multiple Metal Binding to the 9-Methyladenine Model Nucleobase Involving N1, N6, and N7: Discrete Di- and Trinuclear Species with Different Combinations of Monofunctional Pd^II and Pt^II Entities