Optical band gap enhancements of chemically synthesized α-Ni(OH)2 nanoparticles by a novel technique: Precipitator molarity variation

Nickel hydroxide nanoparticles (NHNPs) are extremely important semiconducting materials for applications in energy storage and energy harvesting devices. This study uses a novel variation in molarity of the sodium hydroxide (NaOH) precipitator solution to enhance the direct optical band gap in the NHNPs chemically synthesized by using nickel nitrate hexahydrate (Ni(NO₃)₂·6H₂O) as the precursor. The simple, energy benign chemical precipitation route involved the usage of 1 M (Ni(NO₃)₂·6H₂O) solutions as the precursor and 0.4 M, 0.6 M, and 0.8 M NaOH solutions as the precipitator solutions. The simple variation in precipitator molarity induces an increase in pH from about 6.9 to 7.5 of the reactant solution. As the molarity of the precursor solution does not change, the change in pH of the reactant solution is equivalent to the change in the pH of the precipitator solution. The NHNPs characterized by X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), dynamic light scattering (DLS), Fourier-transform infrared (FTIR) and ultraviolet-visible (UV-vis) techniques confirm a reduction of the nanocrystallite size from about 6.8 to 4.5 nm with a concomitant enhancement in the direct optical band gap energy from about 2.64 to 2.74 eV. The possible mechanisms that could be operative behind obtaining microstructurally tuned (MT)-NHNPs and band gap engineering (BGE) of the MT-NHNPs are discussed from both theoretical and physical process perspectives. Further, the implications of these novel results for possible future applications are briefly touched upon. The reported results might be useful to assess the material as an active electrode to improve the performance of batteries.     

Microstructural tuning and band gap engineering of calcium hydroxides: a novel approach by pH variation

Here we report a simple, inexpensive, energy benign, yet novel pH-driven chemical precipitation technique to achieve microstructural and band gap engineering of calcium hydroxide nanoparticles (CHNPs). The chemical precipitation route involved the use of 0.4–1.6 M Ca(NO₃)₂.4H₂O solutions as the precursor and 1 M NaOH solution as the precipitator. The simple variation in precursor molarity induces a pH change from about 12.4 to 11.3 in the reactant solution. The CHNPs characterized by X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), Fourier transform infrared spectroscopy (FTIR), dynamic light scattering (DLS), and ultraviolet–visible (UV–Vis) spectroscopy techniques confirm a jump of nanocrystallite size from ~50–70 nm with a concomitant reduction of direct optical band gap energy from ~5.38–5.26 eV. The possible mechanisms that could be operative behind obtaining microstructurally tuned (MT)-CHNPS and band gap engineering (BGE) are discussed from both theoretical and physical process perspectives. Furthermore, the implications of these novel results for possible futuristic applications are briefly hinted upon.     

Low-dimensional compounds containing bioactive ligands. Part XIV: High selective antiproliferative activity of tris(5-chloro-8-quinolinolato)gallium(III) complex against human cancer cell lines

Four gallium(III) complexes, [Ga(ClQ)₃]⋅MeOH (1 – MeOH), [Ga(ClQ)₃] (1), [Ga(BrQ)₃] (2), [Ga(dIQ)₃] (3) and [Ga(CQ)₃] (4), were prepared (H-ClQ = 5-chloro-8-quinolinol, H-BrQ = 7-bromo-8-quinolinol, H-dIQ = 5,7-diiodo-8-quinolinol, H-CQ = 5-chloro-7-iodo-8-quinolinol) and characterised by elemental analysis, IR and NMR spectroscopy. Single crystal structure analysis of 1 – MeOH confirmed that the complex has a molecular structure with gallium(III) metal ion coordinated in mer-fashion by N- and O-donor atoms of three ClQ ligands. Stability of all complexes in DMSO was proved by ¹H NMR spectroscopy. The in vitro antiproliferative activity of 1 was evaluated against the A2780, MBA-MB-231 and HCT116 cell lines. Complex 1 displays higher antiproliferative activity (IC₅₀ values in the range 2.1–6 μm) compared to the ClQ ligand and cisplatin; and a significant selective antiproliferative potency (IC₅₀ = 136 μm, for normal MRC5pd30 cell line). Radical scavenging experiments revealed that complex 1 exhibits the highest antioxidant activity of the prepared complexes as well as the ligands.     

Theoretical study of the electronic properties of fluorographene

First-principles calculations were performed for fluorine-decorated graphene (fluorographene). Three different hexagonal clusters were used—circular (C₂₄H₁₂), triangular (C₂₃H₁₀) and rectangular (C₂₄H₁₂)—and the fluorine atoms were randomly distributed in the mesh. Graphene is structurally stable in the three geometries, but fluorographene stability is only attained for the circular and triangular clusters. Gaps of the circular graphene and the corresponding fluorographene are 2.94 and 1.13 eV, respectively; in the triangular case, the values are zero and 0.47 eV. Both the circular and triangular structures show a transition from ionic to covalent character.     

Quantum chemical studies on substitution effects within silyl group in the silylative coupling of olefins

In this study quantum chemical calculations based on the density functional theory (DFT) have been carried out to examine the effects of methoxy substituent attached to a silicon atom on the reaction of silylative coupling of olefins. It has been shown, that substituted substrate undergoes the reaction according to the recently proposed insertion-rotation-elimination mechanism. During the rotation around C-C single bond additional stabilization by oxygen-ruthenium interaction was observed. Similarly to the (trimethylsilyl)ethene the rate determining step of the reaction is the insertion of the alkene into Ru-Si single bond. The substitution of SiMe₃ by Si(OMe)₃ decreases the energy span of the reaction by almost 3 kcal mol^-1 that is from 21 kcal mol^-1 to 18 kcal mol^-1. The decrease of the energy barrier of the reaction seems to be the result of the increase of point charge differences between the Ru and Si atoms which increases electrostatic attraction between these atoms. Moreover, for Si(OMe)₃ the rate-determining transition state is closer to the alkene interacting with the Ru centre side of the reaction.     

Fluorination of BC3 nanotubes: DFT studies

We have studied the adsorption of atomic and molecular fluorines on a BC₃ nanotube by using density functional calculations. It was found that the adsorption of atomic fluorine on a C atom of the tube surface is energetically more favorable than that on a B atom by about 0.97 eV. The adsorption of atomic fluorine on both C and B atoms significantly affects the electronic properties of the BC₃ tube. The HOMO-LUMO energy gap is considerably reduced from 2.37 to 1.50 and 1.14 eV upon atomic F adsorption on B and C atoms, respectively. Molecular fluorine energetically tends to be dissociated on B atoms of the tube surface. The associative and dissociative adsorption energies of F₂ were calculated to be about ?0.42 and ?4.79 eV, respectively. Electron emission density from BC₃ nanotube surface will be increased upon both atomic and molecular fluorine adsorptions due to work function decrement.     

Global synthesis of the temperature sensitivity of leaf litter breakdown in streams and rivers

Streams and rivers are important conduits of terrestrially derived carbon (C) to atmospheric and marine reservoirs. Leaf litter breakdown rates are expected to increase as water temperatures rise in response to climate change. The magnitude of increase in breakdown rates is uncertain, given differences in litter quality and microbial and detritivore community responses to temperature, factors that can influence the apparent temperature sensitivity of breakdown and the relative proportion of C lost to the atmosphere vs. stored or transported downstream. Here, we synthesized 1025 records of litter breakdown in streams and rivers to quantify its temperature sensitivity, as measured by the activation energy (E_a, in eV). Temperature sensitivity of litter breakdown varied among twelve plant genera for which E_a could be calculated. Higher values of E_a were correlated with lower‐quality litter, but these correlations were influenced by a single, N‐fixing genus (Alnus). E_a values converged when genera were classified into three breakdown rate categories, potentially due to continual water availability in streams and rivers modulating the influence of leaf chemistry on breakdown. Across all data representing 85 plant genera, the E_a was 0.34 ± 0.04 eV, or approximately half the value (0.65 eV) predicted by metabolic theory. Our results indicate that average breakdown rates may increase by 5–21% with a 1–4 °C rise in water temperature, rather than a 10–45% increase expected, according to metabolic theory. Differential warming of tropical and temperate biomes could result in a similar proportional increase in breakdown rates, despite variation in E_a values for these regions (0.75 ± 0.13 eV and 0.27 ± 0.05 eV, respectively). The relative proportions of gaseous C loss and organic matter transport downstream should not change with rising temperature given that E_a values for breakdown mediated by microbes alone and microbes plus detritivores were similar at the global scale.     

NH3 on a BC3 nanotube: effect of doping and decoration of aluminum

The adsorption of the NH₃ molecule was investigated on pristine, Al-doped and Al-decorated BC₃ nanotubes (BC₃NT) using density functional theory calculations. It was found that NH₃ prefers to be adsorbed on a B atom of the tube wall, releasing energy of 1.02 eV. Al-doping increases the acidity of the tube surface and, therefore, its reactivity toward NH₃ so that the released energy in this case is about 1.62 eV, while decorating the BC₃NT with Al atom decreases the acidity and reactivity. Although Al-doping has no significant effect on the electronic properties of the BC₃NT, Al-decoration significantly reduces its HOMO/LUMO energy gap from 2.37 to 1.16 eV so that the tube becomes an n-type semiconductor. However, we believe that the acidity of the BC₃NTs may be controlled by doping or decoration of Al atoms.     

Production of Ga-68 with a General Electric PETtrace cyclotron by liquid target

PurposeIn recent years the use of ⁶⁸Ga (t_1/2 = 67.84 min, β⁺: 88.88%) for the labelling of different PET radiopharmaceuticals has significantly increased. This work aims to evaluate the feasibility of the production of ⁶⁸Ga via the ⁶⁸Zn(p,n)⁶⁸Ga reaction by proton irradiation of an enriched zinc solution, using a biomedical cyclotron, in order to satisfy its increasing demand.MethodsIrradiations of 1.7 M solution of ⁶⁸Zn(NO₃)₂ in 0.2 N HNO₃ were conducted with a GE PETtrace cyclotron using a slightly modified version of the liquid target used for the production of fluorine-18. The proton beam energy was degraded to 12 MeV, in order to minimize the production of ⁶⁷Ga through the ⁶⁸Zn(p,2n)⁶⁷Ga reaction. The product’s activity was measured using a calibrated activity meter and a High Purity Germanium gamma-ray detector.ResultsThe saturation yield of ⁶⁸Ga amounts to (330 ± 20) MBq/µA, corresponding to a produced activity of ⁶⁸Ga at the EOB of (4.3 ± 0.3) GBq in a typical production run at 46 µA for 32 min. The radionuclidic purity of the ⁶⁸Ga in the final product, after the separation, is within the limits of the European Pharmacopoeia (>99.9%) up to 3 h after the EOB. Radiochemical separation up to a yield not lower than 75% was obtained using an automated purification module. The enriched material recovery efficiency resulted higher than 80–90%.ConclusionsIn summary, this approach provides clinically relevant amounts of ⁶⁸Ga by cyclotron irradiation of a liquid target, as a competitive alternative to the current production through the ⁶⁸Ge/⁶⁸Ga generators.     

Identification of Potential Carbonic Anhydrase Inhibitors for Glaucoma Treatment Through an In-Silico Approach

Glaucoma is a neurodegenerative disease and second leading cause of blindness in western world. The disease is characterized by an elevated intraocular pressure. Carbonic anhydrase plays a major role by forming aqueous humor and its inhibition can reduce intraocular pressure by partially suppressing the secretion of aqueous humor. Thus in this study, we proposed to identify the potential novel compounds targeting the carbonic anhydrase. The diversity set-II molecules library consisting of 1880 compounds from National Cancer Institute were virtually screened (molecular docking) against human carbonic anhydrase protein. For the obtained best compounds, the nature of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), which determine nucleophilic and electrophilic activity, were calculated by using density functional theory (DFT). The in silico screening suggested 5 best compounds that are effective in comparison to the dorzolamide, a widely used carbonic anhydrase inhibitor for glaucoma treatment. Of the five compounds, 4-nitro-7-[(1-oxidopyridin-1-ium-2-yl) thio] benzofurazan (ZINC01757986) exhibited the better binding affinity (??9.2 cal/mol) in comparison to dorzolamide (??7.2 kcal/mol). The DFT studies on novel identified compound, ZINC01757986 exhibited less HOMO–LUMO energy gap, low hardness and more softness (0.2305 eV, 0.1152 eV and 8.6805 eV) when compared to dorzalamide (0.9536 eV, 0.4768 eV and 2.0973 eV). These studies emphasize that ZINC01757986 can be used as potential carbonic anhydrase inhibitor and lead compounds for the development of an effective anti-glaucoma drug. The results emphasize that these compounds could be potential lead molecules for further structure-based discovery of antiglaucoma drugs.

     

Crystal and electronic structures and high-pressure behavior of AgSO<Subscript>4</Subscript>, a unique narrow band gap antiferromagnetic semiconductor: LDA(+U) picture

We demonstrate that DFT calculations performed with the local density approximation (LDA) allow for significantly better reproduction of lattice constants, the unit cell volume and the density of Ag(II)SO₄ than those done with generalized gradient approximation (GGA). The LDA+U scheme, which accounts for electronic correlation effects, enables the accurate prediction of the magnetic superexchange constant of this strongly correlated material and its band gap at the Fermi level. The character of the band gap places the compound on the borderline between a Mott insulator and a charge transfer insulator. The size of the band gap (0.82 eV) indicates that AgSO₄ is a ferrimagnetic semiconductor, and possibly an attractive material for spintronics. A bulk modulus of 27.0 GPa and a compressibility of 0.037 GPa^–1 were determined for AgSO₄ from the third-order Birch–Murnaghan isothermal equation of state up to 20 GPa. Several polymorphic types compete with the ambient pressure P-1 phase as the external pressure is increased. The P-1 phase is predicted to resist pressure-induced metallization up to at least 20 GPa.     

Studies on physicochemical and antibacterial deeds of amino acid based L-Threoninum sodium bromide

Highly translucent nonlinear single crystals of L-Threoninum Sodium Bromide (LTSB) has been grown because of their rising need for everyday life and the XRD studies (PXRD and SXRD) solemnly affirmed the crystallinity and non-centrosymmetric space group of LTSB materials. The bonding nature and diverse functional groups in LTSB were demonstrated by FTIR analysis when they absorb infrared radiation. The optical behavior of LTSB crystals was explored through UV–Vis spectroscopy, which shows optical parameters depend on photon energy with band gap E_g = 5.7 eV which was suitable for optoelectronic devices. The electrical properties of LTSB crystals were measured by using dielectric measurement. The solid state parameters of LTSB crystal were calculated. An antibacterial activity developed by LTSB crystals against different pathogenic bacteria were examined using the Agar disk diffusion process. The antibacterial inhibitory activity of LTSB crystal revealed that it can be used to treat a variety of bacterial infections.     

Efficient BiVO4 Photoanode with an Excellent Hole Transport Layer of CuSCN for Solar Water Oxidation

Bismuth vanadate (BiVO₄) is reported as a key material in photoelectrocatalysis owing to high theoretical efficiency, relatively narrow band gap of 2.4 eV, and favorable conduction band edge position for hydrogen evolution. However, the sluggish hole transport dynamics lead to slow photogenerated charge separation and transport efficiencies, which result in charge recombination due to aggregation. Herein, a novel hole transport layer of copper(I) thiocyanate (CuSCN) with the aim of significantly enhancing the efficiency of charge transport and stability of BiVO₄ photoanodes is reported. The introduction of the hole transport layer could provide an appropriate intermediate energy level for photogenerated hole transfer and avoid charge recombination and trapping. After a photoassisted electrodeposition process of NiCoFe-B_i catalysis, the obtained photoanode achieves a photocurrent density of 5.6 mA cm⁻² at 1.23 V versus reversible hydrogen electrode under AM 1.5 G simulated solar radiation, and an applied bias photon to current efficiency of 2.31%. With the CuSCN layer, BiVO₄ photoanode presented impressive stable photocurrent during 50 h continuous illumination. Meanwhile, the unbiased tandem device of the NiCoFe-B_i/CuSCN/BiVO₄ photoanode and the Si solar cell exhibit a solar-to-hydrogen efficiency of 5.75% and excellent stability for 14 h.     

Energetics,kinetics and dynamics of self-interstitial clusters in bcc tungsten

The configuration, slipping and rotation of self-interstitial atoms cluster along <111> crystal orientation with different sizes in a tungsten are investigated systematically with molecular dynamics. It is found that (I) the SIA clusters with high symmetry are always favoured; (II) the SIA clusters can undergo one-dimensional fast migration along <111> direction, and their migration barriers are no more than 0.07?eV, which is expected due to the strong interaction in the SIA clusters; (III) the rotation energy barriers of the SIA clusters are rather high and they are basically positively correlated with the size of the cluster. For example, the reorientation barrier is 0.66?eV for 1 SIA, 1.2–1.8?eV for SIA_n (2?≤?n?≤?5) clusters and over 2.7?eV for SIA_n (6?≤?n?≤?7) clusters. Compared with slipping of SIA clusters, is an infrequent event, especially for larger SIAs cluster, the vast majority SIAs cluster would have already recombination with vacancies or annihilates at surface and grain boundary through slipping before rotation, which explained that there are very low density of SIAs cluster found in the experiment.     

Syntheses and structures of heterobimetallic complexes derived from [Ga(edt)2] as a metalloligand (edt = SC2H4S): Potential precursors for ternary materials MGaS2 (M = Cu or Ag)

Metathesis reaction between equimolar amount of [Et₄N][GaCl₄] and Na₂edt in methanol resulted in the formation of the dichloro complex [Et₄N][Ga(edt)Cl₂] (1), whereas reaction of [Et₄N][GaCl₄] with two equivalents of Na₂edt in methanol gave the complex [Et₄N][Ga(edt)₂] (2) which can act as a metalloligand. Treatment of 2 with M(PPh₃)₂NO₃ in DMF/CH₂Cl₂ afforded the heterobimetallic complexes [Ga(edt)₂M-(PPh₃)₂] (M = Cu 3, Ag 4) in moderate yields. The structures of 1-4 were determined by single-crystal X-ray diffraction analyses. Both [Ga(edt)Cl₂]⁻ and [Ga(edt)₂]⁻ anions have a distorted tetrahedral geometry. The former consists of one five-membered ring formed by chelating dithiolate and two terminal chloride atoms while the latter consists of two five-membered rings formed by two the chelating dithiolates. Complexes 3 and 4 consist of metalloligand [Ga(edt)₂]⁻ anion chelated to [M(PPh₃)₂]⁺via the sulfur atoms. Both tetrahedrally coordinated Ga and Cu(Ag) atoms are bridged by two sulfur atoms, forming a planar “GaS₂M” (M = Cu, Ag) core. Thermogravimetry analysis revealed that heterobimetallic complexes 3 and 4 decomposed to give the corresponding ternary metal sulfide materials.     

Bone tissue incorporates in vitro gallium with a local structure similar to gallium-doped brushite

During mineral growth in rat bone-marrow stromal cell cultures, gallium follows calcium pathways. The dominant phase of the cell culture mineral constitutes the poorly crystalline hydroxyapatite (HAP). This model system mimics bone mineralization in vivo. The structural characterization of the Ga environment was performed by X-ray absorption spectroscopy at the Ga K-edge. These data were compared with Ga-doped synthetic compounds (poorly crystalline hydroxyapatite, amorphous calcium phosphate and brushite) and with strontium-treated bone tissue, obtained from the same culture model. It was found that Sr²⁺ substitutes for Ca²⁺ in the HAP crystal lattice. In contrast, the replacement by Ga³⁺ yielded a much more disordered local environment of the probe atom in all investigated cell culture samples. The coordination of Ga ions in the cell culture minerals was similar to that of Ga³⁺, substituted for Ca²⁺, in the Ga-doped synthetic brushite (Ga-DCPD). The Ga atoms in the Ga-DCPD were coordinated by four oxygen atoms (1.90 Å) of the four phosphate groups and two oxygen atoms at 2.02 Å. Interestingly, the local environment of Ga in the cell culture minerals was not dependent on the onset of Ga treatment, the Ga concentration in the medium or the age of the mineral. Thus, it was concluded that Ga ions were incorporated into the precursor phase to the HAP mineral. Substitution for Ca²⁺ with Ga³⁺ distorted locally this brushite-like environment, which prevented the transformation of the initially deposited phase into the poorly crystalline HAP.Electronic Supplementary Material Supplementary material is available in the online version of this article at Abbreviations ACP amorphous calcium phosphate - DCPD dicalcium phosphate dihydrate (brushite) - HAP hydroxyapatite - ED-XRF energy dispersive X-ray fluorescence - EXAFS extended X-ray absorption fine structure - Ga-ACP gallium-doped amorphous calcium phosphate - Ga-DCPD gallium-doped brushite - Ga-HAP gallium-doped hydroxyapatite - XANES X-ray absorption near edge structure - XAS X-ray absorption spectroscopy - XRD X-ray diffraction     

High Open-Circuit Voltage (1.197 V) in Large-Area (1 cm2) Inverted Perovskite Solar Cell via Interface Planarization and Highly Polar Self-Assembled Monolayer

The efficiency loss caused by area scaling is one of the key factors hindering the industrial development of perovskite solar cells. The energy loss and contact issues in the buried interface are the main reasons. Here, a new self-assembled monolayer (SAM), Ph-4PACz, with a large dipole moment (2.32 D) is obtained . It is found that Ph-4PACz with high polarity can improve the band alignment and minimize the energy loss , resulting in an open-circuit voltage (V_oc) as high as 1.2 V for 1.55 eV perovskite. However, when applied to large-area devices, the fill factor (FF) still suffered from significant attenuation. Therefore, alumina nanoparticles (Al₂O₃-NPs) are introduced to the interface between Ph-4PACz and rough FTO substrate to further improve the flatness , resulting in a conformal perovskite film with almost no voids in the buried interface, thus promoting low exciton binding energy, fast hot-carrier extraction and low non-radiative recombination. The final devices achieved a small-area power conversion efficiency (PCE) of 25.60% and a large-area (1 cm²) PCE of 24.61% (certified at 24.48%), which represents one of the highest PCE for single device ≥ 1 cm² area. Additionally, mini-modules and stability testing are also carried out to demonstrate the feasibility of commercialization.     

Structural,photoluminescence and dielectric investigations of phosphatic shale

In the current study, the structural and spectroscopic properties of phosphatic shale samples obtained from the Atomic Minerals Directorate for Exploration and Research were probed for potential use as a phosphor material. X‐ray diffraction and Raman and Fourier transform infrared spectroscopy revealed that the beneficiated phosphatic shale samples were primarily monophasic consisting of fluorapatite [Ca₅(PO₄)₃F, (FAP)] with minor traces of haematite (α‐Fe₂O₃) and calcite (CaCO₃). Energy dispersive X‐ray fluorescence revealed the presence of U, Eu, Dy and Tb in the FAP matrix substituted at Ca(I) and Ca(II) sites of FAP. A reduced optical direct band gap of 4.46 eV was calculated from the Tauc plot. Photoluminescence spectral studies revealed multicolour emissions (red, yellow, green and blue) on ultraviolet light excitation that were attributed to luminescence spectra from rare earth ions Eu³⁺, Tb³⁺, U⁴⁺ and U⁶⁺ in the FAP matrix. The overall emissions for the rare earth and actinide‐doped FAP were obtained in the cool white region and the corresponding Commission Internationale de l’Eclairage chromaticity coordinates were calculated to be (0.274, 0.317). The corresponding colour correlated temperature obtained was 9342 K. Furthermore, phosphatic shale had a high room temperature dielectric constant of 11 at a frequency of 1 kHz that demonstrated its suitability for use in biological sensors. The study showed that natural phosphatic shale could be a potential material for optical, biological and dielectric applications.     

A novel photoaffinity ligand for the dopamine transporter based on pyrovalerone

Non-tropane-based photoaffinity ligands for the dopamine transporter (DAT) are relatively unexplored in contrast to tropane-based compounds such as cocaine. In order to fill this knowledge gap, a ligand was synthesized in which the aromatic ring of pyrovalerone was substituted with a photoreactive azido group. The analog 1-(4-azido-3-iodophenyl)-2-pyrrolidin-1-yl-pentan-1-one demonstrated appreciable binding affinity for the DAT (K_i = 78 ± 18 nM), suggesting the potential utility of a radioiodinated version in structure-function studies of this protein.     

Synthesis, crystal and band structures, and optical and magnetic properties of a 1D copper coordination polymer with chelidamic acid ligand

A 1D coordination polymer, {[Cu₃(C₇H₂NO₅)₂(H₂O)₇]·2(H₂O)}_n (1), has been synthesized and characterized by X-ray single-crystal diffraction. The crystal structure of 1 features that distorted square-pyramidal coordination polyhedra composed of Cu atoms and chelidamic acid ligands are interlinked into a 1D polymer, further linked by hydrogen bonds into a 3D network. The optical properties were investigated in terms of diffuse reflectance and fluorescent spectra, which exhibit strong luminescence. The electronic band structure along with the density of states (DOSs) calculated by the DFT method indicate that compound 1 pose an energy band gap of 1.89 eV and that the origin of the emission band may be mainly ascribed to metal-to-ligand charge transfer (MLCT) where the electrons are transferred from the Cu-3d to O-2p and C-2p states.