Crystal Technique Research Articles

A New Perspective on Internal Turbine Blade Cooling by Perforated Blockages and Pin-Fins

Abstract The cooling configuration, sequentially combining perforated blockages (forming blockage jets) and a pin-fin array inside the trailing-edge of a turbine blade has been perceived unsuitable due to the presumed inferior thermal performance (η < 1.0). In the present study, we provide a new perspective on this particular cooling configuration, based on fluidic mechanisms, newly established in a better representative setup for blockage jets aligned with pin-fins, accounting for relevant heat transfer surfaces. To this end, heat transfer on the blockage, pin-fin, and end-wall surfaces was measured at a selected Reynolds number of ReD = 26,000 using a thermochromic liquid crystal technique. Flow field mapping by particle image velocimetry and oil–dye flow visualization were supplementally performed. We demonstrate, contrary to previous studies that the thermal performance of the blockage pin-fin configuration can be e.g., η = 1.1 if the blockages and pin-fins are arranged to maximize both elements' thermofluidic advantages. Our data further suggest that unlike conventional pin-fin configurations subjected to uniform coolant stream, the blockage pin-fin configuration can offer a better performance with fewer pin-fin rows used.

Optical Sensing of Tissue Freezing Depth by Sapphire Cryo-Applicator and Steady-State Diffuse Reflectance Analysis.

This work describes a sapphire cryo-applicator with the ability to sense tissue freezing depth during cryosurgery by illumination of tissue and analyzing diffuse optical signals in a steady-state regime. The applicator was manufactured by the crystal growth technique and has several spatially resolved internal channels for accommodating optical fibers. The method of reconstructing freezing depth proposed in this work requires one illumination and two detection channels. The analysis of the detected intensities yields the estimation of the time evolution of the effective attenuation coefficient, which is compared with the theoretically calculated values obtained for a number of combinations of tissue parameters. The experimental test of the proposed applicator and approach for freezing depth reconstruction was performed using gelatin-based tissue phantom and rat liver tissue in vivo. It revealed the ability to estimate depth up to 8 mm. The in vivo study confirmed the feasibility of the applicator to sense the freezing depth of living tissues despite the possible diversity of their optical parameters. The results justify the potential of the described design of a sapphire instrument for cryosurgery.

De novo design and preparation, structural details, and cytotoxic response of a new water soluble (2,2′–bipy)–(phenylalaninato)–μ–chlorido–copper(II) drug candidate against resistant cancer cells

A new water soluble (2,2′–bipyridine)–(phenylalaninato)–μ–chlorido–copper(II) complex was synthesized using ancillary ligands, l-phenylalanine, and 2,2-bipyridine as a chemotherapeutic anticancer agent. The complex was characterized by employing various spectroscopic (UV–visible, FT-IR, EPR, elemental analysis) and single crystal X-ray diffraction technique which revealed the structure of crystal as monoclinic with P21 space group. The interaction studies of the complex with therapeutic drug target, ct-DNA were caried out using various complimentary biophysical techniques, and the corroborative results of these experiments revealed that complex binds avidly through non-covalent electrostatic binding mode in the groove region of DNA. The binding propensity was quantified by calculating the intrinsic binding constant values (Kb and Ksv) which were found to be 3.1 (±0.95) × 105M−1 and 0.4 (±0.05) × 103M−1, respectively. The cleavage studies of copper(II) based drug candidate 1 with pBR322 plasmid DNA were performed in concentration dependent manner and it was demonstrated that complex was capable of conversion of supercoiled form SC (Form I) into nicked form NC (Form II) upon incubation of 3 μM concentration, implicating efficient single strand cleavage of DNA helix. The mechanistic cleavage studies were also performed in the presence various activators viz., DMSO, NaN3, SOD, and H2O2 and the strong inhibition of cleavage process was observed in presence of NaN3 and SOD that suggested an oxidative pathway (Fenton's mechanism) for the Cu(II) complex. The cytotoxicity of the complex was evaluated by SRB assay against the resistant cancer cell lines, viz., Hop-62, MCF-7, AW13516, MDA-MB-231, and SiHa. The cytotoxicity activity demonstrated good therapeutic potency against all the tested cell lines with GI50 value of <10 μM.

Competitive Intramolecular Hydrogen Bonding: Offering Molecules a Choice.

The conformational preferences of N-((6-methylpyridin-2-yl)carbamothioyl)benzamide were studied in solution, the gas phase and the solid state via a combination of NMR, density functional theory (DFT) and single crystal X-ray techniques. This acyl thiourea derivative can adopt two classes of low energy conformation, each stabilized by a different 6-membered intramolecular hydrogen bond (IHB) pseudoring. Analysis in different solvents revealed that the conformational preference of this molecule is polarity dependent, with increasingly polar environments yielding a higher proportion of the minor conformer containing an NH⋅⋅⋅N IHB. The calculated barrier to interconversion is consistent with dynamic behaviour at room temperature, despite the propensity of 6-membered IHB pseudorings to be static. This work demonstrates that introducing competitive IHB pathways can render static IHBs more dynamic and that such systems could have potential as chameleons in drug design.

Deep removal of arsenic from arsenic-bearing gypsum using a seed-induced crystal control technique and its mechanisms

Arsenic-bearing gypsum (ABG), a byproduct from the lime/ferric sulfate process in the waste acid treatment of the heavy non-ferrous industry, represents a substantial hazardous arsenic (As) waste issue in China. Due to the potential arsenic leakage, the disposal of ABG poses an urgent challenge to the surrounding environment. The elevated As content and the low-value-added recycling products are the primary hurdles hindering ABG recycling. In this study, precise control over the gypsum crystal and As species in Na2SO4-H2SO4 solutions under mild conditions facilitated the deep removal of As (with a leaching efficiency of 92.45 % and a final product As concentration of 80.32 ppm) and simultaneous preparation of high-strength α-bassanite (with a compressive strength of 35.38 MPa) from the pre-treated ABG. This process occurred during the recrystallization from dihydrate gypsum (CaSO4·2H2O, DH) to α-bassanite (α-CaSO4·0.5H2O, α-HH), involving DH dissolution followed by α-HH crystallization. The encapsulated As was fully released during the dissolution process, crucial for the efficient elimination of As impurities. H2SO4 dissolved the released As, transforming it into the protonated species (H3AsO4) with a distinct structure and a less negative binding energy (ΔEB) to SO42-. This transformation prevented the chemical incorporation of the released As during the α-HH crystallization process. Additionally, the morphology and size of α-HH were controlled by seeding in the mixed solutions. The formation of large short-columnar α-HH crystals with a low specific surface area significantly reduced the surface adsorption of As, further enhancing As leaching efficiency. Importantly, the large short-columnar α-HH was identified as high-strength gypsum with high added value. This study provided innovative guidance for efficiently removing impurities from gypsum and pioneered a cost-effective approach for the clean and high-value utilization of industrial gypsum residues.

Engineering Long‐Releasing Hollow‐like or Condensed Progesterone Hormone Microcrystals with Controlled Polymorphism

Progesterone is an endogenous steroid hormone involved in the menstrual cycle, pregnancy, and embryogenesis of humans and other species. Progesterone crystallization techniques have previously reported. Among these techniques, solvent crystallization and different solvent:anti‐solvent systems are considered. Herein, the selective development of either hollow‐like or condensed progesterone microcrystals in elevated yield with controlled polymorphism, habit, and release is described for the first time. For the hollow microcrystals, isopropyl alcohol (IPA) and double‐deionized water (DDW) system is developed as solvent:anti‐solvent, while acetonitrile (AcN) and DDW system are developed for the condensed microcrystals. The microcrystals obtained from both developed crystallization systems are thoroughly investigated with varied microscopic techniques, including brightfield and scanning electron microscopy (SEM), thermal analysis by differential scanning calorimetry (DSC), and crystallography by powder X‐ray diffraction (PXRD) and single XRD, and have been compared. Results show that the crystals of the IPA:DDW crystallization system are hollow and exhibit several habits, whereas the microcrystals of the AcN:DDW crystallization system are more condensed. However, both systems are found to have a wide crystal size distribution of one stable polymorph and are thus highly useful for tunable release. More importantly, these microcrystals exhibit elongated and slow release for 14 days under an expedited release conditions model, indicating suitability for long‐term and potential localized release applications.

A new nickel-based δ-isomer Anderson-type polyoxometalates: Synthesis, crystal structure and catalytic activity in 1,2,3-triazoles production

In this study, we present a novel organic hybrid Ni-based δ-isomer of Anderson-type polyoxometalates (POMs), namely, δ-[C6H12Mo6N2NiO24]4− (1), as an efficient catalyst for the cycloaddition reaction between alkynes, halides, and sodium azide. Synthesis of the catalyst was performed using a facile one-pot method followed by characterization using single crystal, powder XRD, SEM, and FT-IR techniques. After optimizing reaction conditions for a model reaction (T = 80 °C, time = 6 h, and solvent = 2 mL H2O), the catalytic activity of this compound was examined for the preparation of diversely substituted 1,2,3-triazoles under ambient atmospheric and additive-free conditions, achieving moderate to good yields. Catalyst 1 could reuse up to four sequential cycles without significant loss in its catalytic activity. Additionally, the true heterogeneity of the catalyst was determined by the hot-filtration test.

Supramolecular Assemblies in Mn(II) and Zn(II) Metal–Organic Compounds Involving Phenanthroline and Benzoate: Experimental and Theoretical Studies

Two new Mn(II) and Zn(II) metal–organic compounds of 1,10-phenanthroline and methyl benzoates viz. [Mn(phen)2Cl2]2-ClBzH (1) and [Zn(4-MeBz)2(2-AmPy)2] (2) (where 4-MeBz = 4-methylbenzoate, 2-AmPy = 2-aminopyridine, phen = 1,10-phenanthroline, 2-ClBzH = 2-chlorobenzoic acid) were synthesized and characterized using elemental analysis, TGA, spectroscopic (FTIR, electronic) and single crystal X-ray diffraction techniques. The crystal structure analysis of the compounds revealed the presence of various non-covalent interactions, which provides stability to the crystal structures. The crystal structure analysis of compound 1 revealed the formation of a supramolecular dimer of 2-ClBzH enclathrate within the hexameric host cavity formed by the neighboring monomeric units. Compound 2 is a mononuclear compound of Zn(II) where flexible binding topologies of 4-CH3Bz are observed with the metal center. Moreover, various non-covalent interactions, such as lp(O)-π, lp(Cl)-π, C–H∙∙∙Cl, π-stacking interactions as well as N–H∙∙∙O, C–H∙∙∙O and C–H∙∙∙π hydrogen bonding interactions, are found to be involved in plateauing the molecular self-association of the compounds. The remarkable enclathration of the H-bonded 2-ClBzH dimer into a supramolecular cavity formed by two [Mn(phen)2Cl2] complexes were further studied theoretically using density functional theory (DFT) calculations, the non-covalent interaction (NCI) plot index and quantum theory of atoms in molecules (QTAIM) computational tools. Synergistic effects were also analyzed using molecular electrostatic potential (MEP) surface analysis.

Downsizing nanoarchitectonics of multilayered MXenes electrocatalysts towards real time ion tracking via EQCM and electrocatalytic applications

Since their discovery, engineering two-dimensional (2D) MXene materials have attracted rapid interest in both energy storage and conversion applications. Among the several techniques being introduced for enhancing material properties, downsizing is one among the interesting approaches. Downsizing involves the deliberate scaling down of active 2D materials, such as MXenes, systematically. Although major studies are focused on the electrochemical applications of single layered MXene flakes, curiosity in evaluating the downsized multilayered MXenes for electrochemical applications motivates this project. Thus, in the current study, the multilayered bulk MXenes are sequentially stepped down to smaller multilayered fragments at definite time intervals, and subsequently the potential of this procured heterogeneous polydispersed solution are evaluated towards electrochemical applications without any further post-treatments. Real time monitoring of lithium-ion exchange in the downsized MXene materials at various time intervals was tracked using the electrochemical quartz crystal microbalance technique, where the downsized MXene system exhibited water-assisted lithium-ion transfer behavior. Increase in mass exchange was found to increase with increase in downsized MXene systems, thus making it very interesting towards ion storage applications. Further, downsized MXene electrocatalyst material delivered the lowest onset potential for hydrogen production among the set of catalysts studied. In short, this study outlines and pioneers some interesting observations regarding both energy storage and catalytic applications of multilayered downsized MXenes, thereby opening up new possibilities for facile, rapid and cost-effective material fabrication approaches.

Non-centrosymmetric crystallization in ferroelectric hafnium zirconium oxide via photon-assisted defect modulation

Ferroelectricity in Hf1-xZrxO2 (HZO) thin films has garnered significant attention for advanced memory devices. However, the challenge in understanding nanoscale polymorphism and the absence of non-centrosymmetric crystallization techniques compatible with back-end-of-line processes have restricted its broader application to various types of information storage systems. In this study, we report a novel method to generate the ferroelectric orthorhombic phase (o-phase) in HZO films via photon-assisted non-centrosymmetric crystallization. As-prepared HZO films (8 nm) prepare by atomic layer deposition underwent thermal annealing and subsequent deep ultraviolet (DUV) irradiation. The DUV treatment successfully triggered ferroelectricity in HZO films annealed at 300 °C. Moreover, the same post-treatment applied to HZO films annealed at 400 °C led to a further enhanced polarization up to 29.2 μC cm−2 under high bipolar triangular pulses and outstanding reliability for up to 106 bias stress cycles. Finally, based on in-depth microscopic and structural analyses, we proposed the mechanism on the symmetry-breaking phase transformation to the o-phase HZO with advanced ferroelectricity via oxygen vacancy-driven lattice rearrangement.

A coumarin derived turn ‘off–on-off’ probe for selective sequential monitoring of Al3+ and Cu2+ ions with bio-imaging application

Herein, a coumarin-based chemosensor (E)-N'-(1-(2-oxo-2H-chromen-3-yl)ethylidene) thiophene-2-carbohydrazide (ACT) has been synthesized and thoroughly characterized by using various spectroscopic techniques. The molecular structure of the probe has been confirmed by single crystal X-ray diffraction technique. Hirshfeld surface analysis has also been carried out to investigate weaker interactions in the probe molecule. ACT shows a highly selective enhanced fluorometric response towards Al3+ in ethanol among different competing cations. Upon interaction with Al3+, a new complex ACT-Al3+ is formed which displays a strong yellow fluorescence due to chelation enhanced fluorescence process (CHEF). Furthermore, in situACT-Al3+ complex is exploited for sequential recognition of Cu2+ with fluorescence turn-off via paramagnetic quenching mechanism among different competing cations. This study presents an exceptionally low detection limits of ACT for Al3+ and Cu2+ ions (2.33 × 10−11 and 1.96 × 10−11 M, respectively). Furthermore, the binding constants of ACT for Al3+ and Cu2+ were found to be 7.97 × 104 and 9.79 × 104 M−1, respectively. The binding mechanism has been verified by 1H NMR titration and DFT calculations. Sensing behaviour of ACT towards Al3+ and Cu2+ have also been exploited in the development of paper strip kit and intracellular application in 3rd instar larvae of Drosophila.

Neutron diffraction: a primer

Abstract Because of the neutron’s special properties, neutron diffraction may be considered one of the most powerful techniques for structure determination of crystalline and related matter. Neutrons can be released from nuclear fission, from spallation processes, and also from low-energy nuclear reactions, and they can then be used in powder, time-of-flight, texture, single crystal, and other techniques, all of which are perfectly suited to clarify crystal and magnetic structures. With high neutron flux and sufficient brilliance, neutron diffraction also excels for diffuse scattering, for in situ and operando studies as well as for high-pressure experiments of today’s materials. For these, the wave-like neutron’s infinite advantage (isotope specific, magnetic) is crucial to answering important scientific questions, for example, on the structure and dynamics of light atoms in energy conversion and storage materials, magnetic matter, or protein structures. In this primer, we summarize the current state of neutron diffraction (and how it came to be), but also look at recent advances and new ideas, e.g., the design of new instruments, and what follows from that.

Optimization of crystal violet technique for enhanced fingerprint detection on various surfaces.

The crystal violet (CV) staining technique represents a prevalent approach for the development of latent fingerprints, especially on adhesive tape surfaces. Nevertheless, the technique necessitates intricate formulations to augment its performance. In this investigation, an optimized CV staining protocol was developed, characterized by the absence of residual dye on the target substrates and the capability of facilitating fingerprint visualization under ambient light conditions. Four donors, comprising two males and two females, deposited natural fingerprints on various substrates, including glass microscope slides, aluminum foil, and 115 g glossy coated paper, without any specific guidelines. Fingerprints developed using cyanoacrylate fuming served as benchmarks and were contrasted with those generated through alternative methods: CV, ardrox, rhodamine 6G, powdering, and the optimized CV staining protocol. The fingerprint development experiment was replicated at seven distinct time intervals, encompassing 1 day, 1 week, 1, 3, 6, 9, and 12 months, resulting in a dataset of 420 fingerprints. The evaluation of fingerprint identifiability employed a scoring system established by the Home Office Centre for Applied Science and Technology. The results indicated that the optimized CV staining technique demonstrated superior performance, boasting a 92.9% rate of identifiable fingerprint development in contrast to other employed methodologies. Consequently, this optimized CV staining approach is recommended as an efficient, rapid, and straightforward critical dyeing method, applicable to a wide array of substrates in forensic investigations.

Experimental and numerical investigation of jet impingement cooling onto a rib roughened concave internal passage for leading edge cooling of a gas turbine blade

Considered is thermal protection of the concave surface within an internal passage, which models the leading edge cavity of vanes or blades of stationary or aero engine gas turbines. Included along the internal surface are different arrangements of V-shaped ribs to further augment surface cooling heat transfer rates. Impingement jets are employed for the cooling, which are configured so that associated cooling air exits the cavity through a crossflow outlet and an array of staggered film cooling holes. The curved part of the asymmetric, concave target plate features a constant radius and connects to straight lines on the pressure and suction sides. Addressed are H/Djet values of 2.7 and 4.0, and Reynolds number Re values of 18,000, 24,000, and 30,000. A maximum crossflow configuration is utilized wherein the coolant flow exits the cooling passage through the film cooling holes and from one end of the passage, as the opposite end is blocked. Different surface configurations are investigated, including 4 V-ribs in four different positions, 8 V-ribs in one position, and a smooth surface of the leading edge cavity. Each V-rib geometry consists of a regular V-rib pointing upstream. A transient thermochromic liquid crystal (TLC) technique is employed to obtain spatially-resolved surface heat transfer data on the internal wall of the leading edge cavity. Resulting experimental heat transfer data are used to validate and verify CFD simulations. Employed for this purpose are steady-state 3D RANS simulations obtained using the OpenFOAM Version 7 numerical code with a kω-shear-stress-transport (SST) turbulence model. Experimentally-measured surface Nusselt number results indicate significant local enhancements adjacent to rib wakes, provided local crossflow velocity values are substantial. Local surface Nusselt number enhancements thus depend upon rib position, but local surface heat transfer increases are most strongly tied to magnitudes of local crossflow velocity. In contrast to these experimental results, CFD simulation results do not show significant variations as rib position is altered. The best thermal performance is associated with 4 V-rib arrangements in two positions, and 8 V-ribs in one position.

Kainite crystallization from RO bittern: A novel approach using discontinuous evaporation

Addressing global water scarcity and achieving sustainable water management necessitates innovative solutions for handling reverse osmosis (RO) brine. This by-product, rich in high-value salts, poses environmental challenges due to its high salinity and chemical load. This study explores a novel approach for recovering valuable minerals from brine, focusing on Kainite, a mineral with substantial industrial applications and notorious for its nucleation difficulties. This research introduces a temperature-altering technique for Kainite crystallization, adjusting temperatures from 69 °C, 55 °C, 35 °C, and 25 °C, each subsequently reduced to 15 °C. Advanced characterization techniques were utilized to analyze the crystallized phases. The FREZCHEM model was used for a comparative analysis between isothermal evaporation and the experimental discontinuous evaporation results. Findings indicate that effective Kainite crystallization occurs only with discontinuous evaporation at specific temperature pairs: 55 °C to 15 °C and 69 °C to 15 °C. A novel application of Jänecke phase diagrams through the projection of crystallization path between 55 and 15 °C, and 69 and 15 °C, was instrumental in accurately predicting the crystallization sequence under these conditions. This study underscores discontinuous evaporation's potential for resource recovery from RO brine, contributing to sustainable water management.

Kinetics of the plastic crystal transition in neopentyl glycol

The thermal hysteresis exhibited in plastic crystal compounds greatly reduces their cyclic efficiency, limiting their potential for replacing current environmentally harmful refrigerants. A mechanistic understanding of the origins of this hysteresis has yet to be established. Here, we systematically investigate the transformation kinetics of the model plastic crystal, neopentyl glycol (NPG), through microscopic and calorimetric techniques. We reveal an asymmetry between the forward (heating) and reverse (cooling) transitions. We also demonstrate that the forward transformation is rate-limited by the rate of growth of rotationally disordered domains. In contrast, the reverse transformation is rate-limited by the nucleation of the ordered crystal domain, demonstrated by the sharp exothermic peaks in calorimetry and rapid self-nucleation phenomena observed optically. This nucleation limitation is largely responsible for the large thermal hysteresis in NPG, which we observe to be as large as 16.7 °C for an approximately 10 mg sample cooled at 0.5 °C min−1. These findings demonstrate the underlying origin of the thermal hysteresis and introduce a direction to mitigate hysteresis in plastic crystal transformations.

Mist Chemical Vapor Deposition Using Poorly Soluble Particles as Raw Material

AbstractMist chemical vapor deposition (mist‐CVD) is expected to be a potentially low‐environment‐impact and low‐cost crystal growth technique. With mist‐CVD, soluble materials are usually selected as raw materials, and mist is usually generated from an aqueous solution including raw materials. However, any substances to be included in the mist can be potentially supplied as raw materials. Namely, there is no need for the substances to be dissolved in some solvent. Therefore, as a trial, it is demonstrated that mist including poorly soluble particles are used as raw materials for mist‐CVD crystal growth.

Manufacturing of Sapphire Crystals with Variable Shapes for Cryosurgical Applications

Consideration of sapphire shaped crystals as the material for manufacturing of medical instruments expands the opportunities of various approaches for diagnostics, exposure and treatment. Due to physical, mechanical and chemical properties of sapphire, as well as to its complex shape, such instruments are capable to demonstrate better performance for medical applications comparing to common tools. However, the manufacturing of high quality sapphire crystal with such geometry is still a complex issue, that usually requires application of various crystal growth techniques assisted with the automated weight control system. In this work, we consider one of such cases, that is the growth of a sapphire crystal, which can be applied for cryosurgery as an applicator due to a hollow-monolithic shape transition. Its hollow part can be filled with coolant in order to enable fast freezing of biological tissue during application. For this aim, it is of high importance to exclude the appearance of inclusions during the shape transition. To overcome this problem, we suggest using of noncapillary shaping (NCS) technique of crystal growth and study the weight signal measured during the manufacturing. We obtain the analytical description of the weight signal alteration that can be used as the program equation to control the crystal shape. We experimentally demonstrate the advantage of using such crystal for cryosurgery and obtaining faster ice-ball formation inside the model gelatin-based medium in comparison with the usage of the monolithic sapphire applicator of the same diameter. The demonstrated ability can be applied for future development of cryosurgical tools, while the analytical description of the weight signal could find its application for NCS manufacturing of sapphire crystals for other purposes.

Insight into the role of initial concentration and mixing patterns in rapid crystallization outcome: An ethanol-antisolvent crystallization process of precursor for 8YSZ nano-powders

A novel precursor of 8YSZ nano-powders was precipitated from aqueous solutions using an antisolvent crystallization technique. Water was used as a solvent and ethanol was used as an antisolvent. During this experiment, the effect of initial concentration and mixing pattern on solid-state properties, such as microstructure particle size, agglomeration, and particle size distribution, of precursors and 8YSZ nano-powders were investigated. A series of analyses of as-obtained precursors and 8YSZ nano-powders showed that the lower initial concentration and injection mixing patterns, which provided a high supersaturation level and a stronger effect of ethanol as a dispersant, resulted in well-dispersed and small-sized powders. Further investigating the sintering and electrical properties of sintered 8YSZ ceramics, it was found that these properties were a strong function of particle sizes changed by various initial concentrations and mixing patterns. The density and conductivity of the sintered ceramics first increased and then decreased with the increasing particle size of 8YSZ nano-powders, which may be because of the as-obtained appropriate particle size (55–60 nm) from the optimal operating parameter (injection mixing patterns with high initial concentration) in favor of preventing grain coarsening in the sintering process. This work showed the potential to prepare the desired solid-state properties of 8YSZ nano-powders by changing operating parameters via an antisolvent crystallization technique.

Unveiling the dual functionality of dimeric Cu(I)/(II) crystal as luminescence and electrochemical probe for Zn2+ and glucose detection—Structural, sensing and molecular docking studies

A new crystalline dinuclear Cu(I)/(II) complex (E.F: C32H28Cu2N6O14) (1) of terephthalic acid (TERE) and 1, 10‐Phenathroline (PHEN) was synthesized under one‐pot approach. Structure identification of the complex was carried out using the single crystal XRD technique, which revealed the penta coordination nature of Cu(I)/(II) in a square pyramidal environment. Further, the structural data was supported by employing other spectroscopic studies (UV, ESR, FT‐IR). In addition, the thermal stability and morphology of the complex were elucidated using TGA and SEM‐EDAX analysis. Photoluminescence experiments revealed the capability of 1 to act as a “turn‐off” sensor towards Zn2+ sensing. This luminescence quenching of 1 exhibited a threefold quenching in intensity by achieving a static quenching process corresponding to a limit of detection (LOD) of 3.7 μM. Further, considering the electroactive nature of Cu(I)/(II) complex, the cyclic voltammetric experiments were performed to study its competence to act as a modifier of GCE for the detection of glucose and its excellent potency to act as an effective electroactive material in the detection of glucose solutions. Also, molecular docking of 1 with human bovine serum (HSA) and bovine serum albumin (BSA) was investigated to prove their ability to act as pharmacological agents.