Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Study on the coordination of cyclopentanocucurbit[5,6]uril with Fe3+, Co2+ and Ni2+ ions† † CCDC 2126692, 2126694, 2126707, 2126712, 2126713 and 2126724. For crystallographic data in CIF or other electronic format see https://doi.org/10.1039/d2ra02459d

ABSTRACT: This paper reports the coordination of cyclopentanocucurbit[5]uril (CyP5Q[5]) and cyclopentanocucurbit[6]uril (CyP6Q[6]) with Fe(ClO4)3, Co(ClO4)2 and Ni(ClO4)2. Single crystal X-ray diffraction analysis shows the metal ions are directly coordinated with the portal of the cucurbit[n]uril to form a one-dimensional supramolecular chain or independent systems in the CyP5Q[5]@Fe(ClO4)3, CyP5Q[5]@Co(ClO4)2, CyP6Q[6]@Co(ClO4)2 and CyP5Q[5]@Ni(ClO4)2 complexes. In CyP6Q[6]@Fe(ClO4)3, the metal ion is not directly coordinated with the cucurbit[n]uril portal, but after forming Fe(H2O)6, it interacts with the cucurbit[n]uril portal via a hydrogen bond. The CyP6Q[6]@Ni(ClO4)2 complex is quite special; in this system, there are both metal ions directly coordinated with the cucurbit[n]uril portal and free on the outer surface of the cucurbit[n]uril. This paper reports the coordination of cyclopentanocucurbit[5]uril (CyP5Q[5]) and cyclopentanocucurbit[6]uril (CyP6Q[6]) with Fe(ClO4)3, Co(ClO4)2 and Ni(ClO4)2.

SUBMITTER: Zheng J

PROVIDER: S-EPMC9239054 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Coordination of the Co2+ and Ni2+ Ions in Tf2N- Based Ionic Liquids: A Combined X-ray Absorption and Molecular Dynamics Study.

Project description:Molecular dynamics (MD) simulations and X-ray absorption spectroscopy (XAS) have been combined to study the coordination of the Co2+ and Ni2+ ions in ionic liquids (ILs) based on the bis(trifluoromethylsulfonyl)imide ([Tf2N]-) anion and having different organic cations, namely, 1-butyl-3-methylimidazolium ([C4mim]+), 1,8-bis(3-methylimidazolium-1-yl)octane ([C8(mim)2]2+), N,N,N-trimethyl-N-(2-hydroxyethyl)ammonium ([choline]+), and butyltrimethylammonium ([BTMA]+). Co and Ni K-edge XAS data have been collected on 0.1 mol L-1 Co(Tf2N)2 and Ni(Tf2N)2 solutions and on the metallic salts. MD simulations have been carried out to obtain structural information on the metal ion coordination. The analysis of the extended X-ray absorption fine structure (EXAFS) spectra of the solutions has been carried out based on the atomistic description provided by MD, and the studied ILs have been found to be able to dissolve both the Co(Tf2N)2 and Ni(Tf2N)2 salts giving rise to a different structural arrangement around the metal ions as compared to the solid state. The combined EXAFS and MD results showed that the Co2+ and Ni2+ ions are surrounded by a first solvation shell formed by six [Tf2N]- anions, each coordinating in a monodentate fashion by means of the oxygen atoms. The nature of the IL organic cation has little or no influence on the overall spatial arrangement of the [Tf2N]- anions, so that stable octahedral complexes of the type [M(Tf2N)6]4- (M = Co, Ni) have been observed in all the investigated ILs.

| S-EPMC8279557 | biostudies-literature

A Multifunctional 3D Supermolecular Co Coordination Polymer With Potential for CO2 Adsorption, Antibacterial Activity, and Selective Sensing of Fe3+/Cr3+ Ions and TNP.

Project description:A 3D supermolecular structure [Co3(L)2 (2,2'-bipy)2](DMF)3(H2O)3 1) (H3L = 4,4',4″-nitrilotribenzoic acid) has been constructed based on H3L, and 2,2'-bipy ligands under solvothermal conditions. Compound 1 can be described as a (3, 6)-connected kgd topology with a Schläfli symbol (43)2(46.66.83) formed by [Co3(CO2)6] secondary building units. The adsorption properties of the activated sample 1a has been studied; the result shows that 1a has a high adsorption ability: the CO2 uptakes were 74 cm3·g-1 at 273 K, 50 cm3·g-1 at 298 K, the isosteric heat of adsorption (Qst) is 25.5 kJ mol-1 at zero loading, and the N2 adsorption at 77 K, 1 bar is 307 cm3 g-1. Magnetic measurements showed the existence of an antiferromagnetic exchange interaction in compound 1, besides compound 1 exhibits effective luminescent performance for Fe3+/Cr3+ and TNP.

| S-EPMC8321245 | biostudies-literature

A Robust Strontium Coordination Polymer with Selective and Sensitive Fluorescence Sensing Ability for Fe3+ Ions.

Project description:Exploration of sensitive and selective fluorescence sensors towards toxic metal species is of great importance to solve metal pollution issues. In this work, a three-dimensional (3D) strontium coordination polymer of Sr2(tcbpe) (H4tcbpe = 1,1,2,2-tetrakis(4-(4-carboxy-phenyl)phenyl)ethene) has been synthesized and developed as a fluorescent sensor to Fe3+ ions. Sr2(tcbpe) shows a mechanochromic fluorescence with emission shifting from blue of the pristine to green after being ground. Notably, based on a fluorescence quenching mechanism, Sr2(tcbpe) displays a sensitive and selective fluorescent sensing behavior to Fe3+ ions with a detection limit of 0.14 mM. Moreover, Sr2(tcbpe) exhibits high tolerance to water in a wide pH range (pH = 3-13), demonstrating that Sr2(tcbpe) is a potential fluorescent sensor of Fe3+ in water.

| S-EPMC9866177 | biostudies-literature

Carbon dioxide binding at a Ni/Fe center: synthesis and characterization of Ni(η1-CO2-κC) and Ni-μ-CO2-κC:κ2O,O'-Fe.

Project description:The degree of CO2 activation can be tuned by incorporating a distinct electronic coordination environment at the nickel center. A mononuclear nickel carboxylate species (Ni-CO2, 3) and a dinuclear nickel-iron carboxylate species (Ni-CO2-Fe, 5) were prepared. The structure of 3 reveals a rare η1-κC binding mode of CO2, while that of 5 shows bridging CO2 binding (μ2-κC:κ2O,O') between the nickel and iron, presented as the first example of a nickel-μ-CO2-iron species. The structural analyses of 3 and 5 based on XRD and DFT data reveal a higher degree of CO2 activation in 5, imparted by the additional interaction with an iron ion.

| S-EPMC5458731 | biostudies-literature

Safflorite, (Co,Ni,Fe)As(2), isomorphous with marcasite.

Project description:Safflorite, a naturally occurring cobalt-nickel-iron diarsenide (Co,Ni,Fe)As(2), possesses the marcasite-type structure, with cations (M = Co + Ni + Fe) at site symmetry 2/m and As anions at m. The MAs(6) octa-hedra share two edges, forming chains parallel to c. The chemical formula for safflorite should be expressed as (Co,Ni,Fe)As(2), rather than the end-member format CoAs(2), as its structure stabilization requires the simultaneous inter-action of the electronic states of Co, Ni, and Fe with As(2) (2-) dianions.

| S-EPMC2960506 | biostudies-literature

Bi-component sensing platform for the detection of Cd2+, Fe2+and Fe3+ ions.

Project description:The ability of N-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)isonicotinamide (naphydrazide) or 2,6-pyridinedicarboxylic acid (2,6-H2pdc) individually or as a bi-component system in distinguishing and detecting Fe3+ or Fe2+ and Cd2+ ions was investigated. The use of these molecules as single or bi-component analytes in absorption or emission spectroscopy studies showed that under specific conditions each had their own merits for specific purposes. UV-visible spectroscopic studies of 2,6-H2pdc for assessing the interactions with ferrous and ferric ions showed characteristic distinctions. The detection limit for Fe3+ analysed through UV-visible spectroscopy using naphydrazide was 0.46 μM, whereas it was 1.28 μM using 2,6-H2pdc. Naphydrazide together with Fe3+ allowed distinguishing Cd2+ ions from Zn2+ and Fe2+ ions. The bi-component system was useful for the selective detection of Cd2+ ions using fluorescence spectroscopy, with a detection limit for Cd2+ ions of 18.31 μM. The presence of Fe2+ and Cd2+ ions in a solution of the bi-component had resulted white-light emission. An analogous compound N,N'-(1,3,6,8-tetraoxobenzo[lmn][3,8]phenanthroline-2,7(1H,3H,6H,8H)-diyl)diisonicotinamide (binaphydrazide) was found unsuitable for such detections. Two 2,6-pyridinedicarboxylate Fe3+ complexes possessing protonated naphydrazide or binaphydrazide were prepared and characterised. These complexes were also found unsuitable for the detection of the said ions in solution. Electrochemical studies with the bi-component system showed that cyclic voltammograms could distinguish Fe3+ or Fe2+ from Cd2+ ions.

| S-EPMC11348839 | biostudies-literature

Novel Quinoline-Based Thiazole Derivatives for Selective Detection of Fe3+, Fe2+, and Cu2+ Ions.

Project description:New quinoline-based thiazole derivatives QPT and QBT were synthesized and characterized by various spectroscopic and single-crystal X-ray crystallographic studies. The metal-sensing properties of the probes were further examined by absorption and fluorescence spectrometry. The fluorescence intensity of QPT and QBT was remarkably quenched during the addition of Fe3+, Fe2+, and Cu2+ ions in THF/H2O (1:1) at pH = 7.4 in HEPES buffer, while the addition of other metal ions did not affect the fluorescence intensity of the ligands. The detection ability of the probes QPT and QBT was further investigated by titration with various equivalents of metal ions, optimized pH ranges for detection, and reversibility with Na2EDTA for biological applications.

| S-EPMC7594140 | biostudies-literature

Study on the host-guest complex of dicyclohexanocucurbit[6]uril and 2-phenylbenzimidazole, and its recognition effect toward Fe3.

Project description:This paper has selected dicyclohexanocucurbit[6]uril (CyH2Q[6]) as the host and 2-phenylbenzimidazole (G) as the guest to investigate the host-guest interaction mode between CyH2Q[6] and G. Under acidic conditions, the complex was characterized using nuclear magnetic resonance, ultraviolet and fluorescence spectroscopy. The results show that the molecular ratio of CyH2Q[6] to G is 2 : 1. The crystals were cultured with ZnCl2 as a structural inducer under acidic conditions and single crystal X-ray diffraction showed that the molecular ratio of CyH2Q[6] to G is 1 : 3. The G@CyH2Q[6] was used as a fluorescent probe to identify metal cations. The probe exhibits a good selective recognition effect toward Fe3+ ions, which involves a reduced fluorescence intensity with a limit of detection of 1.321 × 10-6 mol l-1.

| S-EPMC8692968 | biostudies-literature

Synthesis and Computational Study of an Optical Fluorescent Sensor for Selective Detection of Ni2+ Ions.

Project description:The presence of an abnormal amount of Ni2+ in the human body causes various health issues. Therefore, this work aimed to synthesize the curcumin-based fluorescence-on sensor P [2,6-bis((E)-4-chlorobenzylidene)-cyclohexan-1-one] that was capable of selectively responding to Ni2+ ions in aqueous solution. The structure of P was confirmed by 1H NMR and Fourier transform infrared (FTIR) spectroscopy. The Ni2+ ion sensing was based on the fluorescence enhancement of the fluorophore (P) in neutral aqueous medium. The response of the P-based sensor was highly selective toward Ni2+ ions, whereas the possible interferences from other metal cations were negligible. P had a fast response; it was selective and had a sensitive detection limit (LOD = 2 × 10-10 M) toward Ni2+ ions in neutral medium with a high association constant (K) value of 3.6 × 105 M-2 for the complex formation between the P and Ni2+ ions. Job's plot and DFT calculations proved that the binding stoichiometry of P for Ni2+ was 2:1. P was recovered using EDTA as a chelating agent after being employed as a fluorescent sensor. These characteristics ensured the potential use of P as a new class of chemosensor for environmental applications.

| S-EPMC10399192 | biostudies-literature

Heterobimetallic complexes of IrM (M = FeII, CoII, and NiII) core and bridging 2-(diphenylphosphino)pyridine: electronic structure and electrochemical behavior.

Project description:Three complexes based on an Ir-M (M = FeII, CoII, and NiII) heterobimetallic core and 2-(diphenylphosphino)pyridine (Ph2PPy) ligand were synthesized via the reaction of trans-[IrCl(CO)(Ph2PPy)2] and the corresponding metal chloride. Their structures were established by single-crystal X-ray diffraction as [Ir(CO)(μ-Cl)(μ-Ph2PPy)2FeCl2]·2CH2Cl2 (2), [IrCl(CO)(μ-Ph2PPy)2CoCl2]·2CH2Cl2 (3), and [Ir(CO)(μ-Cl)(μ-Ph2PPy)2NiCl2]·2CH2Cl2 (4). Time-dependent DFT computations suggest a donor-acceptor interaction between a filled 5dz2 orbital on iridium and an empty orbital on the first-row metal atom, which is supported by UV-vis studies. Magnetic moment measurements show that the first-row metals are in their high-spin electronic configurations. Cyclic voltammetry data show that all the complexes undergo irreversible decomposition upon either reduction or oxidation. Reduction of 4 proceeds through an ECE mechanism. While these complexes are not stable to electrocatalysis conditions, the data presented here refine our understanding of the bonding synergies of the first-row and third-row metals.

| S-EPMC7418070 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data