Browse
Submit Data
Databases
API
Help

Dataset Information

16 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Arc Synthesis, Crystal Structure, and Photoelectrochemistry of Copper(I) Tungstate.

ABSTRACT: A little-studied p-type ternary oxide semiconductor, copper(I) tungstate (Cu₂WO₄), was assessed by a combined theoretical/experimental approach. A detailed computational study was performed to solve the long-standing debate on the space group of Cu₂WO₄, which was determined to be triclinic P1. Cu₂WO₄ was synthesized by a time-efficient, arc-melting method, and the crystalline reddish particulate product showed broad-band absorption in the UV-visible spectral region, thermal stability up to ∼260 °C, and cathodic photoelectrochemical activity. Controlled thermal oxidation of copper from the Cu(I) to Cu(II) oxidation state showed that the crystal lattice could accommodate Cu²⁺ cations up to ∼260 °C, beyond which the compound was converted to CuO and CuWO₄. This process was monitored by powder X-ray diffraction and X-ray photoelectron spectroscopy. The electronic band structure of Cu₂WO₄ was contrasted with that of the Cu(II) counterpart, CuWO₄ using spin-polarized density functional theory (DFT). Finally, the compound Cu₂WO₄ was determined to have a high-lying (negative potential) conduction band edge underlining its promise for driving energetic photoredox reactions.

SUBMITTER: Tayar Galante M

PROVIDER: S-EPMC8311641 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Facet-Dependent Photoelectrochemistry on Single Crystal Organic–Inorganic Halide Perovskite Electrodes

Project description:Organometallic halide perovskites have garnered significant

| S-EPMC10467489 | biostudies-literature

Effective Visible Light Exploitation by Copper Molybdo-tungstate Photoanodes.

Project description:The need for stable oxide-based semiconductors with a narrow band gap, able to maximize the exploitation of the visible light portion of the solar spectrum, is a challenging issue for photoelectrocatalytic (PEC) applications. In the present work, CuW1-x Mo x O4 (E g = 2.0 eV for x = 0.5), which exhibits a significantly reduced optical band gap E g compared with isostructural CuWO4 (E g = 2.3 eV), was investigated as a photoactive material for the preparation of photoanodes. CuW0.5Mo0.5O4 electrodes with different thicknesses (80-530 nm), prepared by a simple solution-based process in the form of multilayer films, effectively exhibit visible light photoactivity up to 650 nm (i.e., extended compared with CuWO4 photoanodes prepared by the same way). Furthermore, the systematic investigation on the effects on photoactivity of the CuW0.5Mo0.5O4 layer thickness evidenced that long-wavelength photons can better be exploited by thicker electrodes. PEC measurements in the presence of NaNO2, acting as a suitable hole scavenger ensuring enhanced photocurrent generation compared with that of water oxidation while minimizing dark currents, allowed us to elucidate the role that molybdenum incorporation plays on the charge separation efficiency in the bulk and on the charge injection efficiency at the photoanode surface. The adopted Mo for W substitution increases the visible light photoactivity of copper tungstate toward improved exploitation and storage of visible light into chemical energy via photoelectrocatalysis.

| S-EPMC8016397 | biostudies-literature

Solvent and Copper Ion-Induced Synthesis of Pyridyl-Pyrazole-3-One Derivatives: Crystal Structure, Cytotoxicity.

Project description:Five novel compounds, methyl 5-(acetyloxy)-1-(6-bromo-2-pyridinyl)-1H-pyrazole-3-carboxylate (1), methyl 1-(6-bromo-2-pyridinyl)-5-hydroxy-1H-pyrazole-3-carboxylate (2), Trimethyl 1,1',1''-tris(6-bromo-2-pyridinyl)-5,5''-dihydroxy-5'-oxo-1',5'-dihydro-1H,1''H-4,4': 4',4''-terpyrazole-3,3',3''-tricarboxylate (H?L¹, 3), [Cu?(L²)?]·CH?OH (4), H?L2A·CH?CN (5) were synthesized. Compounds 1-5 characterized by elemental analysis, IR, and X-ray single-crystal diffraction. And 1-3 were also characterized by ¹H NMR, 13C NMR and ESI-MS. The H?L¹, H?L² were formed by in-situ reaction. H?L² and H?L2A are mesomer compounds which have two chiral carbons. The antitumor activity of compounds 1-5 against BEL-7404, HepG2, NCI-H460, T-24, A549 tumor cell lines were screened by methylthiazolyl tetrozolium (MTT) assay. The compounds 1, 2 showed weakly growth inhibition on the HepG2 cell lines. The HepG2 and A549 cell lines showed higher sensitivity to compound 4, while the IC50 values are 10.66, 28.09 ?M, respectively. It is worth noting that compounds 1-5 did not show cytotoxicity to human normal liver cell line HL-7702, suggesting its cytotoxic selectivity on these tumor cell lines.

| S-EPMC6150270 | biostudies-literature

Synthesis, Crystal Structure, and Computational Methods of Vanadium and Copper Compounds as Potential Drugs for Cancer Treatment.

Project description:Transition metal-based compounds have shown promising uses as therapeutic agents. Among their unique characteristics, these compounds are suitable for interaction with specific biological targets, making them important potential drugs to treat various diseases. Copper compounds, of which Casiopeinas® are an excellent example, have shown promising results as alternatives to current cancer therapies, in part because of their intercalative properties with DNA. Vanadium compounds have been extensively studied for their pharmacological properties and application, mostly in diabetes, although recently, there is a growing interest in testing their activity as anti-cancer agents. In the present work, two compounds, [Cu(Metf)(bipy)Cl]Cl·2H2O and [Cu(Impy)(Gly)(H2O)]VO3, were obtained and characterized by visible and FTIR spectroscopies, single-crystal X-ray diffraction, and theoretical methods. The structural and electronic properties of the compounds were calculated through the density functional theory (DFT) using the Austin-Frisch-Petersson functional with dispersion APFD, and the 6-311 + G(2d,p) basis set. Non-covalent interactions were analyzed using Hirshfeld surface analysis (HSA) and atom in molecules analysis (AIM). Additionally, docking analysis to test DNA/RNA interactions with the Casiopeina-like complexes were carried out. The compounds provide metals that can interact with critical biological targets. In addition, they show interesting non-covalent interactions that are responsible for their supramolecular arrangements.

| S-EPMC7587343 | biostudies-literature

Large scale synthesis of copper nickel alloy nanoparticles with reduced compressibility using arc thermal plasma process.

Project description:Among the various methods employed in the synthesis of nanostructures, those involving high operating temperature and sharp thermal gradients often lead to the establishment of new exotic properties. Herein, we report on the formation of Cu-Ni metallic alloy nanoparticles with greatly enhanced stiffness achieved through direct-current transferred arc-thermal plasma assisted vapour-phase condensation. High pressure synchrotron X-ray powder diffraction (XRPD) at ambient temperature as well as XRPD in the temperature range 180 to 920 K, show that the thermal arc-plasma route resulted in alloy nanoparticles with much enhanced bulk modulus compared to their bulk counterparts. Such a behaviour may find an explanation in the sudden quenching assisted by the retention of a large amount of local strain due to alloying, combined with the perfect miscibility of the elemental components during the thermal plasma synthesis process.

| S-EPMC8026964 | biostudies-literature

Synthesis and crystal structure of <i>trans</i>-di-aqua(1,4,8,11-tetra-aza-undeca-ne)copper(II) isophthalate monohydrate.

Project description:In the title hydrated mol-ecular salt, [Cu(C7H20N4)(H2O)2](C8H4O4)·H2O, the metal ion is coordinated by the two primary and two secondary N atoms of the amine ligand and the mutually trans O atoms of the water mol-ecules in a tetra-gonally distorted octa-hedral geometry. The average equatorial Cu-N bond lengths (2.013 and 2.026 Å for Cu-Nprim and Cu-Nsec, respectively) are substanti-ally shorter than the average axial Cu-O bond length (2.518 Å). The tetra-amine ligand adopts its energetically favored conformation with its five- and six-membered chelate rings in gauche and chair conformations, respectively. In the crystal, the N-H donor groups of the tetra-amine, the acceptor carboxyl-ate groups of the isophthalate dianion and both the coordinated water mol-ecules and the water mol-ecule of crystallization are involved in numerous N-H⋯O and O-H⋯O hydrogen bonds, resulting in the formation of electroneutral layers oriented parallel to the ac plane.

| S-EPMC9361364 | biostudies-literature

Crystal structure of silver strontium copper orthophosphate, AgSr4Cu4.5(PO4)6.

Project description:Crystals of the new compound, AgSr4Cu4.5(PO4)6, were grown successfully by the hydrothermal process. The asymmetric unit of the crystal structure of the title compound contains 40 independent atoms (4 Sr, 4.5 Cu, 1 Ag, 6 P and 24 O), which are all in general positions except for one Cu atom, which is located on an inversion centre. The Cu atoms are arranged in CuOn (n = 4 or 5) polyhedra, linked through common oxygen corners to build a rigid three-dimensional motif. The connection of these copper units is assured by PO4 tetrahedra. This arrangement allows the construction of layers extending parallel to the (100) plane and hosts suitable cavities in which Ag+ and Sr2+ cations are located. The crystal-structure cohesion is ensured by ionic bonds between the silver and strontium cations and the oxygen anions belonging to two adjacent sheets. Charge-distribution analysis and bond-valence-sum calculations were used to validate the structural model.

| S-EPMC7001842 | biostudies-literature

Crystal structure of copper perchlorophthalocyanine analysed by 3D electron diffraction

Project description:The structure of copper perchlorophthalocyanine (CuC32N8Cl16, Pigment Green 7) was solved from three-dimensional electron diffraction data (3D ED) and placed into the series of known copper phthalocyanine crystal structures. Copper perchlorophthalocyanine (CuPcCl16, CuC32N8Cl16, Pigment Green 7) is one of the commercially most important green pigments. The compound is a nanocrystalline fully insoluble powder. Its crystal structure was first addressed by electron diffraction in 1972 [Uyeda et al. (1972). J. Appl. Phys.43, 5181–5189]. Despite the commercial importance of the compound, the crystal structure remained undetermined until now. Using a special vacuum sublimation technique, micron-sized crystals could be obtained. Three-dimensional electron diffraction (3D ED) data were collected in two ways: (i) in static geometry using a combined stage-tilt/beam-tilt collection scheme and (ii) in continuous rotation mode. Both types of data allowed the crystal structure to be solved by direct methods. The structure was refined kinematically with anisotropic displacement parameters for all atoms. Due to the pronounced crystal mosaicity, a dynamic refinement was not feasible. The unit-cell parameters were verified by Rietveld refinement from powder X-ray diffraction data. The crystal structure was validated by many-body dispersion density functional theory (DFT) calculations. CuPcCl16 crystallizes in the space group C2/m (Z = 2), with the molecules arranged in layers. The structure agrees with that proposed in 1972.

| S-EPMC8337017 | biostudies-literature

Crystal structure of magnesium copper(II) bis-[orthophosphate(V)] monohydrate.

Project description:Single crystals of magnesium copper(II) bis-[orthophosphate(V)] monohydrate, Mg1.65Cu1.35(PO4)2·H2O, were grown under hydro-thermal conditions. The crystal structure is formed by three types of cationic sites and by two unique (PO4)(3-) anions. One site is occupied by Cu(2+), the second site by Mg(2+)and the third site by a mixture of the two cations with an Mg(2+):Cu(2+) occupancy ratio of 0.657 (3):0.343 (3). The structure is built up from more or less distorted [MgO6] and [(Mg/Cu)O5(H2O)] octa-hedra, [CuO5] square-pyramids and regular PO4 tetra-hedra, leading to a framework structure. Within this framework, two types of layers parallel to (-101) can be distinguished. The first layer is formed by [Cu2O8] dimers linked to PO4 tetra-hedra via common edges. The second, more corrugated layer results from the linkage between [(Cu/Mg)2O8(H2O)2] dimers and [MgO6] octa-hedra by common edges. The PO4 units link the two types of layers, leaving space for channels parallel [101], into which the H atoms of the water mol-ecules protrude. The latter are involved in O-H⋯O hydrogen-bonding inter-actions (one bifurcated) with framework O atoms across the channels.

| S-EPMC4331867 | biostudies-literature

Synthesis and Molecular Structure of a Copper Octaiodocorrole.

Project description:Although rather delicate on account of their propensity to undergo deiodination, β-octaiodoporphyrinoids are of considerable interest as potential precursors to novel β-octasubstituted macrocycles. Presented herein are early results of our efforts to synthesize β-octaiodocorrole derivatives. Oxidative condensation of 3,4-diiodopyrrole and aromatic aldehydes failed to yield free-base octaiodocorroles. Treatment of copper meso-tris(p-cyanophenyl)corrole with N-iodosuccinimide and trifluoroacetic acid over several hours, however, yielded the desired β-octaiodinated product in ∼22% yield. Single-crystal X-ray structure determination of the product revealed a strongly saddled corrole macrocycle with metrical parameters very close to those of analogous Cu octabromocorrole complexes. The compound was also found to exhibit an exceptionally red-shifted Soret maximum (464 nm in dichloromethane), underscoring the remarkable electronic effect of β-octaiodo substitution.

| S-EPMC6641707 | 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