A Windmill-Shaped Hexacopper(II) Molecule Built Up by Template Core-Controlled Expansion of Diaquatetrakis(μ2-adeninato-N3,N9)dicopper(II) with Aqua(oxydiacetato)copper(II)

González‐Pérez, Josefa María; Alarcón-Payer, Carolina; Castiñeiras, Alfonso; Pivetta, Tiziana; Lezama, Luís; Choquesillo-Lazarte, Duane; Crisponi, Guido; Niclós‐Gutiérrez, Juan

doi:10.1021/ic051965s

Cited by 51 publications

(14 citation statements)

References 22 publications

(22 reference statements)

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“…n+ (n = 0, 2, 4; X = H 2 O, Cl, Br) entities, [3][4][5][6][7][16][17][18]27] which range from -211 to -316 cm -1 (Table 3). The dispersion of the J values, ca.…”

Section: (X) 2 ]mentioning

confidence: 99%

Supramolecular Architectures and Magnetic Properties of Self‐Assembled Windmill‐Like Dinuclear Copper(II) Complexes with Purine Ligands

et al. 2009

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O (3) [in which ade = adeninate anion, Hade = 7H-adenine, 6Clpur = 6-chloropurinate anion, bpa = 1,2-bis(4-pyridyl)ethane, pic = 2-pyridinecarboxylate anion], are reported. Their crystal structures consist of dinuclear copper(II) units, in which four ligands arranged in a windmill-like fashion bridge the metal ions through a nonlinear NCN group. Supramolecular crystal building of compound 1 is essentially maintained by an extensive network of hydrogen-bonding interactions that involves direct contacts between the nucleobases. In contrast, in compound 2 there is no evidence for direct interactions between the nucleobases, but the hydrogen bonds among the nucleobases and nitrate counteranions are especially relevant. Compound 3 is mainly built up from T-shaped noncovalent Cl···N inter-

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“…n+ (n = 0, 2, 4; X = H 2 O, Cl, Br) entities, [3][4][5][6][7][16][17][18]27] which range from -211 to -316 cm -1 (Table 3). The dispersion of the J values, ca.…”

Section: (X) 2 ]mentioning

confidence: 99%

Supramolecular Architectures and Magnetic Properties of Self‐Assembled Windmill‐Like Dinuclear Copper(II) Complexes with Purine Ligands

et al. 2009

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“…Nucleobase complexes with transition metals are continuously under investigation due to their applications as advanced functional materials, their biologic importance, structural diversity and use as molecular recognition models for nucleic acids [1][2][3][4][5][6]. The majority of structural information available in these systems is mainly dedicated to the adenine nucleobase [7][8][9][10][11][12][13][14][15][16] and a variety of N-alkylated derivatives as ligands [17][18][19][20][21][22][23][24][25][26][27][28][29][30][31]. In contrast, available structural information in the Cambridge Structural Database (CSD) on metal complexes, co-crystals and salts with 2,6-diaminopurine (Hdap) nucleobase is much more limited, despite the fact that Hdap is an analog of adenine.…”

Section: Introductionmentioning

confidence: 99%

Anion–Cation Recognition Pattern, Thermal Stability and DFT-Calculations in the Crystal Structure of H2dap[Cd(HEDTA)(H2O)] Salt (H2dap = H2(N3,N7)-2,6-Diaminopurinium Cation)

et al. 2020

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The proton transfer between equimolar amounts of [Cd(H 2 EDTA)(H 2 O)] and 2,6-diaminopurine (Hdap) yielded crystals of the out-of-sphere metal complex H 2 (N3,N7)dap [Cd(HEDTA)(H 2 O)]·H 2 O (1) that was studied by single-crystal X-ray diffraction, thermogravimetry, FT-IR spectroscopy, density functional theory (DFT) and quantum theory of "atoms-in-molecules" (QTAIM) methods. The crystal was mainly dominated by H-bonds, favored by the observed tautomer of the 2,6-diaminopurinium(1+) cation. Each chelate anion was H-bonded to three neighboring cations; two of them were also connected by a symmetry-related anti-parallel π,π-staking interaction. Our results are in clear contrast with that previously reported for H 2 (N1,N9)ade [Cu(HEDTA) (H 2 O)]·2H 2 O (EGOWIG in Cambridge Structural Database (CSD), Hade = adenine), in which H-bonds and π,π-stacking played relevant roles in the anion-cation interaction and the recognition between two pairs of ions, respectively. Factors contributing in such remarkable differences are discussed on the basis of the additional presence of the exocyclic 2-amino group in 2,6-diaminopurinium(1+) ion. Crystals 2020, 10, 304 2 of 15 reported analog of adenine, [Cu(HEDTA)(H 2 O)]·2H 2 O [5,32], was also performed. The H-bonding networks that are established at both faces of H 2 dap were also studied using DFT calculations and the relative strength of each H-bond was estimated using the QTAIM theory. The antiparallel π,π-stacking interactions that were formed between the cations were also studied, focusing on the effect of the counter-ions. Materials and Methods ReagentsH 4 EDTA acid (TCI), Hdap (Alfa Aesar) and CdCO 3 (Alfa Aesar) were used as received. CrystallographyA colorless needle crystal of H 2 dap[Cd(HEDTA)(H 2 O)]·H 2 O (1) was mounted on a glass fiber and used for data collection. Crystal data were collected at 100(2) K, using a Bruker D8 VENTURE PHOTON III-14 diffractometer. Graphite-monochromated MoK(α) radiation (λ = 0.71073 Å) was used throughout. The data were processed with APEX2 [33] and corrected for absorption using SADABS (transmissions factors: 1.000-0.962) [34]. The structure was solved by direct methods using the program SHELXS-2013 [35] and refined by full-matrix least-squares techniques against F 2 using SHELXL-2013 [35]. Positional and anisotropic atomic displacement parameters were refined for all non-hydrogen atoms. Hydrogen atoms were located in difference maps and included as fixed contributions riding on attached atoms with isotropic thermal parameters 1.2/1.5 times those of their carrier atoms. Criteria of a satisfactory complete analysis were the ratios of 'rms' shift to standard deviation less than 0.001 and no significant features in final difference maps. Atomic scattering factors were taken from the International Tables for Crystallography [36]. Molecular graphics were plotted with PLATON [37]. A summary of the crystal data, experimental details and refinement results are listed in Table 1. Crystallographic data for 1 has been deposited in the Cambridg...

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“…The ability of purine ligands to form dinuclear complexes via the N 3 and N 9 bridging mode is well known [10][11][12][13]. Moreover, previous research has shown that adenine and adeninate ligands have a marked tendency to form paddle-wheel shaped dinuclear Cu(II) complexes [14][15][16][17]. In this regard, Castillo and co-workers have synthesized paddle-wheel-shaped complexes of formulae [Cu 2 (µ-adenine) 4 ] 4+ , [Cu 2 (µ-adeninato) 4 ], or [Cu 2 (µ-adeninato) 2 (X) 2 ] (X = Cl, Br, NO 3 − ) [18] and studied their ability to form supramolecular assemblies and supramolecular metal organic frameworks (SMOFs) in the solid state governed by the formation of H-bonding and π-π stacking interactions [19].…”

Section: Introductionmentioning

confidence: 99%

Cu(II)–N6-Alkyladenine Complexes: Synthesis, X-ray Characterization and Magnetic Properties

et al. 2018

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Three new dinuclear copper(II) complexes [Cu 2 (µ-HL n) 2 (µ-Cl) 2 Cl 2 ]Cl 2 (1-3) have been synthesized and structurally characterized by single-crystal X-ray diffraction, where HL x , (HL 1 = N 6-propyladeninium, HL 2 = N 6-butyladeninium and HL 3 = N 6-isobutyladeninium) are N 6-alkyl bidentate NN donor adenine bases. Complexes 1-3 exhibit a coplanar arrangement of both N 6-alkyladeninium moieties with UD conformation, with the terms U(up) or D(down) referring to the coordination of each pyrimidinic N 3 atoms to the upper or lower metal center. In the three complexes, both copper atoms are five-coordinated (N 2 Cl 3 donor set), resembling a compressed trigonal bipyramid. Each adenine moiety is protonated in N 1 and the positive charge balanced by chloride counterions. Magnetic measurements of complexes 1 and 3 in the 2-300 K temperature range indicate antiferromagnetic coupling with J = −156.1(7) and J = −151(2) cm −1 , respectively. Density functional theory calculations have also been performed in order to estimate the exchange coupling constants in these complexes. The theoretically calculated J values are in good agreement with the experimental values.

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A Windmill-Shaped Hexacopper(II) Molecule Built Up by Template Core-Controlled Expansion of Diaquatetrakis(μ₂-adeninato-N3,N9)dicopper(II) with Aqua(oxydiacetato)copper(II)

Cited by 51 publications

References 22 publications

Supramolecular Architectures and Magnetic Properties of Self‐Assembled Windmill‐Like Dinuclear Copper(II) Complexes with Purine Ligands

Supramolecular Architectures and Magnetic Properties of Self‐Assembled Windmill‐Like Dinuclear Copper(II) Complexes with Purine Ligands

Anion–Cation Recognition Pattern, Thermal Stability and DFT-Calculations in the Crystal Structure of H2dap[Cd(HEDTA)(H2O)] Salt (H2dap = H2(N3,N7)-2,6-Diaminopurinium Cation)

Cu(II)–N6-Alkyladenine Complexes: Synthesis, X-ray Characterization and Magnetic Properties

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