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Quasi-one-dimensional topological materials have emerged as a captivating area of research due to their interesting electronic properties and potential applications. NbNiTe 5 is one such quasi-1D material. In this work, we report the synthesis, structural characterization, and comprehensive investigation of the electrical transport and magnetic properties of NbNiTe 5. NbNiTe 5 crystallizes in the orthorhombic crystal system with the C m c m space group. Experimental studies have uncovered metallic nature with a remarkably high residual resistivity ratio of 103, along with intriguing spin–orbit interaction-driven nonsaturating magnetotransport properties at low temperatures. A meticulous analysis incorporating magnetoconductivity measurements unveils signatures of weak anti-localization analyzed by using the Hikami–Larkin–Nagaoka formula. Furthermore, the de Haas–van Alphen oscillations demonstrate the high mobility of charge carriers with a significantly low effective mass at five frequencies: F α = 84.82 T, F β = 131.21 T, F γ = 242.36 T, F δ = 31.93 T, and F δ ′ = 162.33 T. In light of these collective findings, NbNiTe 5 can be defined as a quasi-1D topological semimetal. [ABSTRACT FROM AUTHOR]

Crown ether anchored organic‐inorganic hybrid halides have been recently reported as interesting luminescent materials in the visible region of electromagnetic spectrum. Is it possible to develop such crown ether anchored hybrid materials for near infrared emission? Motivated by this question, we designed a new hybrid material, namely, [(18‐Crown‐6)K][MoOCl4(H2O)]. 18‐Crown‐6 ether bound with K+ form the cationic part [(18‐Crown‐6)K]+. The K+ of [(18‐Crown‐6)K]+ electrostatically interacts with Cl− of the anionic part [MoOCl4(H2O)]−, forming the hybrid crystal [(18‐Crown‐6)K][MoOCl4(H2O)]. It crystallizes in orthorhombic crystal system with Pnma space group. The Mo(V) possesses one d‐electron (d1) in C4v ${{C}_{4v}}$ point group symmetry in the [MoOCl4(H2O)]− polyhedra. This electronic configuration leads to multiple spin‐allowed d-d ${d-d}$ transitions along with a ligand to metal charge transfer (LMCT) resulting into multiple optical absorption bands in the near UV‐visible‐near infrared (NIR) region. The lowest energy d-d ${d-d}$ transition via 2E (dxz1 ${{d}_{xz}^{1}}$ , dyz ${{d}_{yz}}$)/2E (dxz,dyz1 ${{d}_{xz},{d}_{yz}^{1}}$)→ ${\to }$ 2B2 (dxy1 ${{d}_{xy}^{1}}$) leads to NIR PL with peak at 952 nm, but with a poor intensity at room temperature. [ABSTRACT FROM AUTHOR]

The M2Al16Pt9 series with M = Ca, La–Nd and Sm–Gd was synthesized from the elements in analogy to the literature known compounds Ce2Al16Pt9 and Sr2Al16Pt9. All compounds crystallize in the orthorhombic crystal system with space group Immm and have been characterized by powder X-ray diffraction. For La2Al16Pt9 and Eu2Al16Pt9 also single-crystal investigations have been conducted. In all cases, Al3Pt2 as well as the members of the REAl5Pt3 series (YNi5Si3 type, space group Pnma) have been observed as side phases. Annealing led in all cases to an increase of the side phases, suggesting that the title compounds decompose peritectically. In the crystal structures, polyanionic [Al16Pt9]δ– networks can be found with large fourfold capped hexagonal prismatic cavities (M@Al6Pt6Al4), which host the respective M atoms. As seen from the unit cell volumes, the La–Nd, Sm and Gd compounds exhibit a formally trivalent oxidation state while the Ca and Eu atoms in Ca2Al16Pt9 and Eu2Al16Pt9 are divalent. [ABSTRACT FROM AUTHOR]

N-substituted 2-cyclopropyl-3-R-quinazoline-4()-ones [R: NH2 (1), N=CH(2-hydroxyphenyl) (2)] and Ni(II) chelate compound of 2-cyclopropyl-3-[(Z)-(2-hydroxybenzylidene)amino]quinazoline-4(3H)-one (3) were synthesized and their structures and properties were characterized using X-ray diffraction data, computational optimization, 1H and 13C NMR, IR spectroscopy, and diffuse reflectance spectra. Compounds 1 and 2 are monoclinic (space group P21/n). Unit cell parameters (a, b, c) are 9.2529; 4.7246; 22.3460 Å and 10.2811; 4.6959; 30.972 Å for 1 and 2, respectively. Nickel(II) chelate compound crystallizes in an orthorhombic crystal system (space group Pbca). Unit cell parameters (a, b, c) for 3 are 26.5010; 14.8791; 8.904975 Å, respectively. Schiff base 2 in the crystalline state exhibits two rotary isomers in a molar ratio of 1:3, among which only a minor component as a bidentate ligand can form compound 3 with Ni(II) ion. Nickel(II) ion in 3 is coordinated by N donor atoms and deprotonated O atoms of Schiff base ligands to form square-planar chelate node NiN2O2. All synthesized compounds revealed high antifungal activity against bread mold (Mucor mucedo). [ABSTRACT FROM AUTHOR]

A novel 2-(2,3,4-trimethoxyphenyl)-1H-phenanthro[9,10-d]imidazole crystal has been reported and characterized by FT-IR, 1H NMR, and 13C NMR spectral techniques. Single-crystal XRD studies reveal that the compound crystallizes into orthorhombic crystal system with Pbcn space group, and crystallographic data have been deposited in the Cambridge crystallographic data centre with CCDC number: 2244532. Various computational analyses such as hydrogen bond analysis, molecular electrostatic potential analysis, natural population analysis, Hirshfeld surface, and Frontier molecular orbital analysis were performed to elucidate the structure of the crystal. The calculation of reorganization energy and coupling constant using DFT methods reveals that the compound could be investigated as a hole transport material. [ABSTRACT FROM AUTHOR]

A new coordination polymer, namely, {[Zn(DTPP)(H2O)2]·H2O}n (H2DTPP = 3-(3,5-di(2H-tetrazol-5-yl)phenoxy)pyridine, compound 1), was successfully assembled by using a new semirigid tripodal nitrogen-containing heterotopic ligand and characterized by single-crystal X-ray diffraction, elemental analysis, infrared spectroscopy, TG, and luminescence. X-ray single-crystal diffraction analysis revealed that compound 1 crystallizes in an orthorhombic crystal system with space groups of Ibca. It is a 2D coordination network with (4·82) topology, and the 2D networks are further connected by hydrogen bonds between coordinated water molecules and tetrazole N atoms to form a 3D supramolecular framework. Moreover, compound 1 exhibits intense blue emission centered at 345 nm upon excitation at 276 nm and has the ability to sense Fe3+ via photoluminescence quenching. A new coordination polymer synthesized from a new semirigid tripodal nitrogen-containing heterotopic ligand, {[Zn(DTPP)(H2O)2]·H2O}n, was characterized. [ABSTRACT FROM AUTHOR]

A series of Gd1 – x – yEuxTbyAlO3 (x = 0.01, 0.03, 0.05, 0.07 mol, y = 0.03 mol) tunable color emanating phosphors were synthesized by simplistic low temperature solution combustion process at 600°C. The X-ray powder diffraction and Rietveld refinement analysis confirmed the formation of single-phased co-doped nanophosphor at 1000°C. The synthesized nanophosphors were crystallized in orthorhombic crystal system having Pnma (62) space group. The morphological and photoluminescence characteristics of Gd1 – x – yEuxTbyAlO3 phosphors were validated using field emission scanning electron microscopy, transmission electron microscopy, energy dispersive X-ray analysis, excitation, and emission spectra studies. The optical band gap values of co-doped nanocrystalline phosphors were also evaluated. The detailed analysis of excitation and emission spectra of synthesized nanophosphors revealed that Tb3+ effectively sensitized Eu3+ ion and the energy transfer can be controlled by carefully adjusting the amounts of Eu3+ to achieve color-tunable emission. The non-radiant energy loss phenomenon was observed at x = 0.05(Eu3+) in Gd1 – x – 0.03AlO3: xEu3+, 0.03Tb3+ phosphors. Commission International de I'Eclairage 1931 color coordinates (x, y) of co-doped samples have been extracted from emission spectra avail of photoluminescent data. The result suggested that hue could have been vigilant in greenish, orangish red and dark red color region with divergences in Eu3+ (x = 0, 0.01, 0.03, 0.05, 0.07). Other pertinent photometric assets, i.e. correlated color temperature and color purity of synthesized co-doped nanocrystalline materials were determined as well. This study advances understanding of rare earth ion co-doping effects, also providing new design opportunities for enhanced luminous materials for usage in light emitting diodes, lasers, displays, and solid-state technological innovations. [ABSTRACT FROM AUTHOR]

The Ca-based fluorinated MOF, named UoC-9 (UoC = University of Cologne), was previously published, crystallising in an orthorhombic crystal system with a 2nd order phase transition (Ima2 to Pna21) between room temperature and 100 K. Herein, this MOF was used as a crystalline sponge to embed a selection of six different small guest molecules inside its pores by liquid exchange. After confirming that the guest molecules were successfully loaded into the pores of UoC-9, the resulting host–guest systems were extensively analysed via single crystal X-ray diffraction. The different crystal structures allowed us to investigate the structural behaviour of UoC-9 in response to the embedded guest molecules. The lattice parameters as well as the phase transition are influenced differently by the various guests, which is described in detail by supplementary Hirshfeld surface analyses enabling us to examine the underlying host–guest interactions. The NMP@UoC-9 (NMP = N-methyl-2-pyrrolidone) system exhibits superstructure reflections with a tripled b-axis, which was also elucidated within this work. [ABSTRACT FROM AUTHOR]

We report the synthesis, characterization, anti-cancer activity and mechanism of action of a novel water-soluble Cu(II) complex with salicylidene carbohydrazide as the ligand and o-phenanthroline as the co-ligand. The synthesized complex (1) was characterized by FT-IR, EPR, and electronic spectroscopy, as well as single crystal X-ray diffraction. This compound was found to be paramagnetic from EPR spectra and X-ray crystallography revealed that the molecule crystallized in an orthorhombic crystal system. The crystal lattice was asymmetric containing two distinct binuclear copper complexes containing the Schiff base as the major ligand, o-phenanthroline as a co-ligand, two nitrate anions, and two water molecules. The Cu(II) in the first site coordinated with the enolised ligand comprising enolate O-, phenolate O-, and the imine N and N,N from o-phen. The major part of this complex exists as Cu(II) coordinated with two H2O molecules at the second site with nitrate acting as the counter anion. However, a smaller portion of the complex exists where Cu(II) is coordinated with NO3- and H2O, and the remaining water molecule acts as lattice water. It was tested for DNA binding and cleavage properties which revealed that it binds in an intercalative mode to CT-DNA with Kb value of 1.25 x 104 M-1. Furthermore, cleavage studies reveal that the complex has potential for efficient DNA cleavage under both oxidative and hydrolytic conditions. It was able to enhance the rate of cleavage by 2.8 x 108 times. The complex shows good cytotoxicity to breast cancer monolayer (2D) as well as spheroid (3D) systems. The IC50 values for MDA-MB-231 and MCF-7 monolayer culture was calculated as 1.86 ± 0.17 µM and 2.22 ± 0.08 µM, respectively, and in (3D) spheroids of MDA-MB-231 cells, the IC50 value was calculated to be 1.51 ± 0.29 µM. It was observed that the complex outperformed cisplatin in both breast cancer cell lines. The cells treated with complex 1 underwent severe DNA damage, increased oxidative stress and cell cycle arrest which finally led to programmed cell death or apoptosis in triple negative breast cancer cells through an intrinsic pathway. [ABSTRACT FROM AUTHOR]

A chalcone based molecular crystal, (E)-1-(2-thienyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one, has been synthesised and analyzed with SXRD, PL-studies, 1H-NMR, 13C-NMR, DSC, TGA, DTA, SEM, IR and PXRD. The compound crystallizes in an orthorhombic crystal system with the space group Pna21 and a short axis of 4.1184(2) Å. The single crystal exhibits three molecular properties, such as fluorescence (green light emission, λ = 537.21 nm), elastic bendability under mechanical force, and photoinduced bending under light (λmax = 347 nm). The photoinduced bending is a consequence of [2 + 2] dimerization between the two parallelly-oriented molecules in the single crystal. Interestingly, after the dimerization, the photoluminescence properties and elastic bendability are extinct. The transparent emissive elastic single crystal transforms into an amorphous bent brittle solid with an arc morphology. The mechanism for this rare observation is analyzed by following the variable time light exposure PXRD pattern. During the [2 + 2] dimerization, the amorphous dimer phase randomly formed along the needle releases strain at a slow pace throughout the crystal, and the needle turns into a permanently bent solid. [ABSTRACT FROM AUTHOR]

In this study, an efficient mechanoluminescent material, namely Y 3 GaO 6 :Tb3+, with green emission was prepared by high-temperature solid-phase synthesis. X-ray diffraction (XRD) shows that the samples belong to the orthorhombic crystal system with the space group Cmc 2 1. The luminescence intensity of the materials is related to the content of the luminescent centers, and both photoluminescence (PL) and mechanoluminescence (ML) show that the optimum doping level of Tb3+ is 0.07. In both tensile and frictional applications, the ML intensity is linearly correlated with the magnitude of applied stress. Analysis of the thermoluminescence (TL) spectra indicates that the ML of the material arises from carriers released from the trap under stress stimulation, thus revealing its mechanism of ML property. Finally, the study demonstrates the mechanoluminescence pattern of Y 3 GaO 6 :Tb3+. [ABSTRACT FROM AUTHOR]

In this work, Ge0.9Er0.1S was synthesised by partially replacing Ge atoms with Er atoms. The crystal structure of the resulting compound was studied by X-ray diffraction. The research found that Er atoms can completely replace Ge atoms in the crystal structure. Therefore, the compound can crystallize into one phase. It was established that the structure of this compound corresponds to orthorhombic symmetry and space group Pnma. The crystallographic parameters of the Ge0.9Er0.1S compound were determined by analyzing the X-ray diffraction spectrum using the Rietveld method. Based on the obtained structure on different atomic planes, an explanation of the crystal structure of the Ge0.9Er0.1S semiconductor is given. It is established that one of the main elements in the formation of the crystal structure are the ionic radii of the elements Ge, Er and S. [ABSTRACT FROM AUTHOR]

YCr(1-x)MnxO3 is an intriguing member of the perovskite family, attracting significant interest due to its versatile properties and potential applications in various fields. Epitaxial orthorhombic YMn0.5Cr0.5O3 films are grown on STO substrates by pulsed laser deposition method. Well crystalline with (0 ℓ 0) orientation of YMn0.5Cr0.5O3 films are identified by X-ray diffraction. Field emission scanning electron microscopy used to capture the morphological behavior of crystalline YMn0.5Cr0.5O3 films. Temperature dependent dielectric properties are analyzed thoroughly. The magnetic properties of YMn0.5Cr0.5O3 films are characterized using physical property measurement system. There is a clear magnetic transition observed around 60K for three YMn0.5Cr0.5O3 films. Films deposited at 600oC exhibited high dielectric and magnetic properties. [ABSTRACT FROM AUTHOR]

Four alkaline earth metal-based compounds were synthesized under hydrothermal conditions, using BPTC (benzophenone-3,3′,4,4′-tetracarboxylate) as ligand, and are hereinafter referred to as M-BPTC (M = Mg, Ca, Sr, Ba). These compounds exhibit interesting structural diversity, variable chemical and thermal stability, as well as antimicrobial activity and proton conductivity. The Ca-BPTC (C17H13O12Ca) belongs to the triclinic crystal system, P-1 space group (a = 6.9330 Å, b = 9.8359 Å, c = 14.8717 Å, α = 78.351°, β = 81.043°, γ = 71.696°). The Sr-BPTC (C17H10O11Sr2) crystallized into an orthorhombic crystal system, Pbca space group (a = 6.9945 Å, b = 10.3767 Å, c = 47.882 Å and α = β = γ = 90°) and showed proton conduction up to 55 °C. The compound Ba-BPTC (C17H8O10Ba2) belongs to the triclinic crystal system, P-1 space group (a = 4.39030 Å, b = 11.9969 Å, c = 16.0108 Å, α = 71.6830°, β = 86.2360°, γ = 89.790°). The crystal structure of the compound of Mg2+ with BPTC was not elucidated. The calcium coordination polymer and magnesium compound showed antibacterial activity against Staphylococcus aureus and Pseudomonas aeruginosa and antifungal activity against Candida albicans. [ABSTRACT FROM AUTHOR]

Recently, the optical application of coordination polymers (CPs) has received increasing attention. In this paper, two novel Pb(II)-CPs were successfully synthesized under solvothermal conditions. Single-crystal diffraction analysis shows that compound 1 is an orthorhombic crystal system in the Pbca space group, and compound 2 is a monoclinic crystal system in the C2/c space group. Furthermore, we characterized compounds 1 and 2 by powder X-ray diffraction, infrared spectroscopy, solid-state UV-visible absorption spectroscopy and elemental analyses. The optical properties of compounds 1 and 2 were studied in depth, with compound 1 exhibiting yellow luminescence and compound 2 exhibiting blue luminescence. In addition, we mixed compound 1 with a commercial blue phosphor to obtain a white light-emitting diode (WLED) with adjustable correlated color temperature (CCT) and color rendering index (CRI). Therefore, the results suggest that Pb(II)-CPs have potential applications in the WLED field. [ABSTRACT FROM AUTHOR]

A sustainable solution to the energy crisis may be found in thermoelectric materials and generators, capable of transforming thermal energy into electrical energy or vice versa. SnSe is one of the emerging thermoelectric materials with distinctive properties. The main advantages of this compound are earth-abundant, inexpensive, non-toxic and it is also known for its high thermoelectric performance. Here we prepared Bi/Te co-doped SnSe polycrystals; whereas, Bi and Te are added with different compositions such as (x = 0.0,0.02,0.04,0.06 and y = 0.03) in (Sn1-xBixSe1-YTeY) matrix by using the solid-state reaction method. XRD data confirms the samples belong to the orthorhombic crystal system with the Pnma space group. DFT calculations were used to see structural stability and electronic properties for pure and doped SnSe samples. Temperature-dependent semiconducting behavior of the samples has been demonstrated by electrical resistivity. The Seebeck coefficient, correlated with carrier concentration and mobility, validates the p-type behavior for the pristine samples and the n-type behavior for co-doped samples. The dominant behavior of phonon scattering has been demonstrated by thermal conductivity analysis. After co-doping there is decrement in total thermal conductivity was observed which 1.3 times lower than SnSe. A theoretical calculation was used to validate experimental results to estimate electrical properties, Seebeck coefficient, specific heat capacity, thermal conductivity, and power factor using Quantum espresso code with Boltzmann transport Equation. 4% Bi-doped sample displayed a significant increment in electrical conductivity and an enhanced Seebeck coefficient, which led to the power factor enhancement of approximately 2.0 times in contrast to the pristine sample and enhanced ZT of about 0.055 which is 3.43 times higher than the pristine SnSe. [ABSTRACT FROM AUTHOR]

The semi-organic nonlinear optical single crystal Bis (L-Tyrosinato) Cupric acetate (BLTC) was synthesized through a slow evaporation process in atmospheric conditions. A single crystal X-ray diffraction analysis of the formed crystal revealed that it is an orthorhombic crystal system with the space group P212121. Additionally, the powder X-ray diffraction patterns and diffracting planes of the BLTC crystal were recorded and identified. Fourier Transform Infrared (FTIR) spectroscopy analysis was used to characterize the formed crystals in order to identify the various vibrational modes caused by the different functional groups present in BLTC. The 1H and 13C NMR spectra were used to examine the crystal's hydrogen and carbon environments. The UV-visible, near-infrared, and photoluminescence (PL) analyses have been used to do optical studies. According to our findings, the material has a decreased cut-off wavelength and a high transparency window, making it suitable for nonlinear optical (NLO) and optoelectronic applications. The BLTC crystal's predicted band gap was found to be 4.1 eV. Thermo gravimetric (TG) and differential thermal analysis (DTA) techniques were used to determine the thermal properties of BLTC. With three different frequencies, the dielectric measurement of the crystal was observed with respect to temperature. An analysis has been done on the harvested crystals mechanical characteristics. In the developed BLTC crystal, morphological changes on the surface are seen. The material's second harmonic generation (SHG) was tested using the Kurtz and Perry powder method, and it was found to be higher than the KDP. [ABSTRACT FROM AUTHOR]

A new organic and nonlinear optical material namely (4-chlorophenyl) (4-hydroxypiperidin-1-yl) methanone [HPCP] was synthesized from the mixture of 4-hydroxypiperidiene, triethylamine, and 4-chlorobenzoyl chloride by solution growth technique. The 3D structure of the title crystal has been derived using the X-ray diffraction (XRD) spectrum. The compound was crystallized in the orthorhombic crystal system with non-centrosymmetric space group Pca21. Optical properties of the as-grown compound have been elucidated through 1H-NMR, UV-Visible, FTIR, and PL spectral studies. The melting point, stages of mass decay, and thermal stability of the synthesized material were obtained by TG/DTA thermal analysis. Vickers microhardness test was performed to comprehend its mechanical strength. The second harmonic generation (SHG) efficiency was estimated by employing Q-switched high energy, Nd: YAG the laser source, and the SHG efficiency was found to be 1.73 times that of KDP, the reference crystal. [ABSTRACT FROM AUTHOR]

BaCe 0.7 Zr 0.1 Y 0.1 Yb 0.1 O 3-δ (BCZYYb) is one of the most popular electrolyte materials in proton ceramic fuel cells (PCFCs). The synthesizing method and properties of BCZYYb powders have a significant impact on the sintering activity of electrolyte materials. In this work, the BCZYYb electrolyte was synthesized by ammonium bicarbonate co-precipitation method (CPT), and was compared with the powder produced by solid-state reaction (SSR) and sol-gel (SG) methods. XRD results show the BCZYYb powder synthesized by the CPT method belongs to orthorhombic crystal system with a space group of Pmcn (No. 62) and the refined lattice parameters are a = 8.774 Å, b = 6.173 Å, and c = 6.203 Å. In humid air atmosphere, the total conductivity at 650 °C and the activation energy for the BCZYYb powder prepared via the CPT method was 2.1 × 10−2 S cm−1 and 0.46 eV, respectively, as compared with 1.9 × 10−2 S cm−1 and 0.45 eV for the SSR method, and 1.8 × 10−2 S cm−1 and 0.44 eV for the SG method. Under similar testing conditions, the measured peak power densities were 0.51, 0.35, and 0.40 W cm−2 at 650 °C for the anode supported PCFCs using electrolyte powder prepared via CPT, SSR and SG methods, respectively, which proves the CPT method is an effective and viable route for PCFCs applications. • BCZYYb powders are successfully prepared by CPT, SG, and SSR methods. • The CPT method shows better conductivity and performance than the other methods under similar testing conditions. • A 600-h test showed the cell with electrolyte prepared by the CPT method has a good long-term stability. [ABSTRACT FROM AUTHOR]

The title hydrazone compound containing a bicyclic heterocyclic ring is synthesized by simple stepwise condensation of 2-hydroxyacetophenone with 2-aminobenzoylhydrazide, followed by the addition of salicylaldehyde in alcohol under refluxing conditions. The compound is characterized by spectroscopic techniques, namely, FTIR, 1H NMR, mass and UV-Vis spectroscopy. The structure of this compound is determined by X-ray crystallography. The compound crystallizes in the orthorhombic crystal system with space group Pbca and a = 15.3289(9) Å, b = 14.6287(8) Å, c = 16.5451(10) Å. In the crystal structure of the compound both intra- and intermolecular hydrogen bonds are shown to exist. [ABSTRACT FROM AUTHOR]

Optically transparent single-crystal blocks are prepared by the fusion of a barium fluoride charge with yttrium and erbium fluorides using sodium fluoride as a flux. The crystal structures were solved and composition of the following phases were determined: Na0.75Ba1.26Er1.99F9.24 (cubic crystal system, space group, a = 11.4192(4) Å), Na0.25BaY2.75F10.5 (cubic crystal system, space group, a = 11.4350(19) Å), Na0.05Ba0.9Y1.05F5 (orthorhombic crystal system, Cmmm space group, a = 5.7205(5) Å, b = 17.2348(11) Å, c = 5.7648 (4) Å). [ABSTRACT FROM AUTHOR]

A comprehensive investigation of the structural, microstructural, ferroelectric, and dielectric relaxation characteristics was accomplished on Gd-substituted barium bismuth titanate (BaBi4Ti4O15) (BBTO) Aurivillius ceramics. The Rietveld refined X-ray diffraction confirmed that the low-concentration (≤ 0.10) of Gd ions as a more stable orthorhombic with A21am phase and to higher concentration (> 0.10) as dual phase orthorhombic “A21am + F2mm” space group. The inherent plate-like grain morphology was characterized by a scanning electron microscope. A discernible microstructural phonon modification in Raman spectroscopy analysis exposed changes with temperature variations confirms of dual-phase pattern at increased dopant concentrations. T-dependent dielectric study reveals a shifting Curies Weiss ( T m ) transition towards lower temperature was noticed with an increase of Gd dopant. The relaxor ferroelectric phase transitions were detected using the modified Curie–Weiss law such as Vogel–Fulcher (VF), Cluster Glass (CG), and Stretched string (SS) models. The VF fitting was more stabilized for lower concentrations (Gd; x ≤ 0.10). Furthermore, the CG model was appropriate for the higher concentration of dopant (Gd; x > 0.10) indicating the stabilization of the relaxor ferroelectric nature. The temperature-dependent dielectric studies reveal a normal ferroelectric to relaxor ferroelectric crossover of 0.20 implying a reduction in interaction within the polar regions. The observed relaxor-like dielectric behavior suggests the generation of small-sized polar regions due to an imbalance of charge in compensation of the Bi2O2 layer for higher dopant concentrations. The randomly weak interaction between the small polar regions leads to a critically slowed down of polar regions dynamics below. The soft ferroelectric P-E loops with weak loop character of well predominant shape were observed in Gd-substitution BBTO ceramics. [ABSTRACT FROM AUTHOR]

Perovskite-style materials are cathode systems known for their stability in solid oxide fuel cells (SOFCs). Pr0.5Sr0.5FeO3−δ (PSF) exhibits excellent electrode performance in perovskite cathode systems at high temperatures. Via VB subgroup metals (V, Nb, and Ta) modifying the B-site, the oxidation and spin states of iron elements can be adjusted, thereby ultimately adjusting the cathode's physicochemical properties. Theoretical predictions indicate that PSF has poor stability, but the relative arrangement of the three elements on the B-site can significantly improve this material's properties. The modification of Nb has a large effect on the stability of PSF cathode materials, reaching a level of −2.746 eV. The surface structure of PSF becomes slightly more stable with an increase in the percentage of oxygen vacancy structures, but the structural instability persists. Furthermore, the differential charge density distribution and adsorption state density of the three modified cathode materials validate our adsorption energy prediction results. The initial and final states of the VB subgroup metal-doped PSF indicate that PSFN is more likely to complete the cathode surface adsorption reaction. Interestingly, XRD and EDX characterization are performed on the synthesized pure and Nb-doped PSF material, which show the orthorhombic crystal system of the composite theoretical model structure and subsequent experimental components. Although PSF exhibits strong catalytic activity, it is highly prone to decomposition and instability at high temperatures. Furthermore, PSFN, with the introduction of Nb, shows greater stability and can maintain its activity for the ORR. EIS testing clearly indicates that Nb most significantly improves the cathode. The consistency between the theoretical predictions and experimental validations indicates that Nb-doped PSF is a stable and highly active cathode electrode material with excellent catalytic activity. [ABSTRACT FROM AUTHOR]

Organic‐inorganic metal halide single crystals have attracted a lot of attention due to their flexible structural design and excellent optoelectronic applications. This study details the synthesis of copper‐based [(CH3)4N]2CuBr4 hybrid metal halide single crystals via a slow evaporation method. The crystal structure, crystal habit, chemical groups, intermolecular interactions, electrical properties of the sample were studied via single crystal x‐ray diffraction, scanning electron microscopy, Raman and Fourier transform infrared spectrometer, Hirshfeld surface analysis, impedance spectroscopy, and modulus spectroscopy, respectively. An orthorhombic crystal system with the non‐centrosymmetric space group Pna21 was identified at room temperature. The deformation in the tetrahedra was calculated by the bond angle and bond length deformation index. The Cole‐Cole plot displayed the existence of depressed semicircles, which indicated the predominant distribution of grains, further confirmed by the SEM image. The deformed semi‐circular arcs on the electric modulus curve undeniably prove that the bulk effect dominates the material's electrical properties. Significantly, the compound presents a phase transition at ~240 K and excellent thermal stability up to a temperature of 400 K. Therefore, our research sheds light on the temperature dependence of electrical responses in these hybrid crystals and gives inspiration for the development of single crystal‐based efficient energy devices. [ABSTRACT FROM AUTHOR]

Gd ion-substituted barium bismuth titanate (BaBi4Ti4O15; BBTO) Aurivillius ceramics were synthesized to understand the preliminary impact through the structural, optical, frequency-dependent dielectric, conductivity, and complex modulus spectroscopic studies. X-ray diffraction (XRD) study confirmed the phase purity and crystallinity of the orthorhombic crystal system with A21am space group. The room temperature Raman study was correlated with the XRD results revealing a more feasible Aurivillius phase. A shift in the Curie temperature (Tm) towards low-temperature regions with increasing concentrations of Gd dopant was observed in temperature-dependent conductivity studies. The frequency-dependent conductivity study revealed a diffuse relaxor signature that degraded with dopant concentration explained by the modified Curie–Weiss law and normalized dielectric permittivity study. The frequency and temperature dependent modulus spectroscopic study indicated a dielectric relaxation mechanism in the presence of doubly ionized oxygen vacancies in pristine BBTO ceramics whereas the dominance of singly ionized oxygen vacancies was observed in Gd-doped one. The dielectric relaxation mechanism for pristine and doped Aurivillius are explained due to the thermal motion of the localized hopping process of electrons in variable oxidation states of different single ionized ions that depart from ideal Debye behavior. A detailed ac-conductivity study revealed the jumping relaxation mechanism or correlated barrier hopping mechanism (CBM) because of the localization of charge carriers, or the formation of polarons, respectively. [ABSTRACT FROM AUTHOR]

Chiral hybrid organic–inorganic metal halides combining chirality from organic components and optoelectronic properties from the inorganic moieties have attracted considerable interest from the academic community. The field is still in its early stages, especially for low-dimensional (0D, 1D) chiral hybrid organic–inorganic metal halides. Here, we report chiral zero-dimensional metal halides based on chiral nipecotic acid (NA) and tetrabromocuprate. Chiral hybrid organic–inorganic metal halides, [S-NA]2[CuBr4] and [R-NA]2[CuBr4], were synthesized from chiral NA and copper salt via the slow solution evaporation method at room temperature. The obtained crystals were characterized by X-ray diffraction, X-ray photoelectron spectroscopy, scanning electron microscopy and energy spectroscopy, Raman spectroscopy, UV-vis spectroscopy, circular dichroism (CD), thermogravimetry (TG) analysis, and differential scanning calorimetry (DSC). The single crystals were in the orthorhombic system of the chiral non-centrosymmetric space group C2221. These chiral metal halides exhibit typical zero-dimensional (0D) structures. One unit cell contains two chiral NA cations and one tetrabromocuprate ([CuBr4]2−) anion. The organic cations and inorganic anions are alternately arranged and integrated by N–H–Br hydrogen bonds. [S-NA]2[CuBr4] and [R-NA]2[CuBr4] exhibited strong CD signals with opposite values, indicating that these two hybrid organic–inorganic metal halides are enantiomers. The crystal metal halides demonstrate high thermal stability. This work provides a new strategy for designing chiral hybrid organic–inorganic metal halides in low dimensions from various biologically chiral amino acids. [ABSTRACT FROM AUTHOR]

Ho3+ and Yb3+-codoped Bi2WO6 upconversion luminescent materials at different concentrations were prepared via a high-temperature solid-phase method. The X-ray diffraction patterns showed that Ho3+ and Yb3+ doping basically did not affect the orthorhombic crystal system structure of the Bi2WO6 matrix material. Scanning electron microscopy images showed that 3%Ho3+,10%Yb3+:Bi2WO6 consisted of irregular bulk particles with sizes in the range of 0.5–2 μm and some powder agglomeration. SEM mapping and EDS measurements of the powder showed that the elements were relatively uniformly distributed. Under 980 nm excitation, the emission intensity of Ho3+ was the largest for the 3%Ho3+- and 10%Yb3+-doped sample. With an excitation power ranging from 45 mW to 283 mW for the 3%Ho3+,10%Yb3+:Bi2WO6 sample, the relationship between the luminescence intensity and pump power was determined; the results indicated that the Ho3+ (538 nm, 546 nm, 660 nm, 756 nm) emission peaks originated from two-photon absorption. In the temperature range of 298 K–573 K, under 980 nm laser excitation, the maximum absolute temperature sensitivity Sa was 0.029% K−1 (373 K), the maximum relative temperature sensitivity Sr was 0.034% K−1 (348 K) for the Ho3+ thermally coupled energy levels 5F4/5S2, and the minimum temperature resolution δT was 1.2857 K (298 K). Under the same conditions, the maximum Sa was 51.02% K−1 (573 K), the maximum Sr was 1.85% K−1 (523 K) for the Ho3+ nonthermally coupled energy levels 5F5/5F4, and the minimum δT is 0.2477 K (448 K). The colour coordinates showed that the luminescence of the 3%Ho3+,10%Yb3+:Bi2WO6 sample gradually shifted from the green region to the red region with increasing temperature. [ABSTRACT FROM AUTHOR]

Metal sulfide nanoparticles are synthesized for their biomedical applications, including cancer drug targeting. This paper reports a novel nanocomposite made of praseodymium sulfide nanoparticles and poly-cyclodextrin. The praseodymium sulfide nanoparticles were synthesized hydrothermal, autoclaving the nitrate precursors at 150 °C for 18 hours. The material is characterized using XRD and shows an orthorhombic crystal system with high crystallinity. The size and morphology of the nanomaterial were optimized. The material shows a rod-shaped morphology, as seen in the TEM image, with 150 ± 3 nm length and 25 ± 5 nm width. Particle size analysis supports this size range. The colloidal particles were stable in the aqueous medium without precipitation at neutral pH. The elements in the material in the polymer-coated form and their electronic states are studied by X-ray photoelectron spectroscopy. Thermogravimetry confirms that the material contains about 18.5% of the weight of the polymer. The material has an observable magnetic property at room temperature due to the praseodymium element. The UV–vis–NIR absorption spectrum of the material shows a long absorption range that extends to 1200 nm. The drug 5-fluorouracil is encapsulated in the nanoparticles through host: guest association, and its release profile is analyzed. The release is modulated at a slightly acidic pH, indicating the pH-tunability. The nanoparticles and 5-fluorouracil were taken in the w/w ratio of 2:1 (2/1 mg in 1 mL of deionized water). Further, the in vitro anticancer activity of the drug-encapsulated material is screened on breast cancer and non-cancerous cell lines. The IC 50 values are reported, and the advantageous properties of the material as drug carriers are discussed. • Drug carrier nanorods are designed using praseodymium sulfide and poly-cyclodextrin. • The nanoparticles are weakly magnetic with low saturation. • It shows a long tail absorption band that extends up to the NIR-II wavelength range. • The encapsulated 5-fluorouracil is released continually for more than 10 days. • Drug-containing Pr2S3 nanoparticles are selectively active on MCF-7 cell lines. [ABSTRACT FROM AUTHOR]

5-(Tert-butyl)-N-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-amine was synthesized in four steps starting from pivalic acid via thiourea formation followed by heterocyclization with hydrazine hydrate. The structure was established by spectroscopic data, elemental analysis, and substantiated by single-crystal X-ray crystallography. It crystallizes in orthorhombic crystal system with Pbca as space group. In crystal structure, the intermolecular N–H···N hydrogen bonds link the molecules which stabilize the structure. Density functional theory (DFT) calculations have been performed to gain insights into the electronic structure of the compound. The inhibitory activity of the compound against the Jack bean urease revealed significant inhibition IC50 value 0.21 ± 0.2 μM (~ 100-folds higher than standard). The Hirshfeld surface is an external 3D curve of electrostatic potential in space over a particular molecule in crystalline state. Hirshfeld surface analysis and 2D fingerprint plots were performed. The evaluation of the electrostatic, dispersion, and total energy frameworks indicates that the stabilization is dominated via the electrostatic energy contribution. The molecular docking of compound exhibited hydrogen bonding and C-H-π interaction with docking energy score of − 6.68 and − 6.46 kcal/mol respectively. The compound was also evaluated for antioxidant scavenging activities against DPPH and showed promising antioxidant property with an IC50 value of 0.45 μg/mL. In addition, the compound was also tested for cytotoxicity using brine shrimp lethality bioassay and LD50 was found to be 0.5 μg/mL. DNA protection assay was performed with human blood DNA and DNA cleavage was protected by compound at or above 6 μM concentration. Furthermore, DNA titration by UV-visible spectroscopy for compound's interaction with DNA revealed substantial (Kb; 1.605 × 103 M−1) and spontaneous (ΔG; − 19.023 kJmol−1) interaction via intercalation and the linear rise in DNA viscosity in the presence of compound's concentrations further verified the intercalation binding mode. [ABSTRACT FROM AUTHOR]

A novel series of 1 : 1 cocrystals of 2‐cyanoguanidinophenytoin (CNG‐DPH) with primary, secondary, and tertiary aliphatic amines has been presented through this work. The antimicrobial activities of all new CNG‐DPH‐amine cocrystals were studied. The existence of cocrystals has been proven through crystal structure results. The 5‐Oxo‐4,4‐diphenylimidazolidin‐2‐ylidenecyanamide‐piperidine cocrystal (10) is located in an orthorhombic crystal system, and the cocrystal is connected via the N−H−N hydrogen bond between the cyanide group and the piperidine molecule. Hirshfeld surface analysis authenticated supramolecular contacts. Ring puckering analysis revealed a chair stereochemistry at the 6‐membered piperidine. The crystal packing has been stabilized through intermolecular forces, hydrogen bonds, and interactions within the gravity center of rings (Cg). The antimicrobial activities of the newly synthesized compounds were only effective against Gram‐positive bacteria, demonstrating that the antibacterial spectrum of these compounds was restricted. In vitro cytotoxicity of the synthesized cocrystals was assessed in normal cells, giving the highest half‐maximal inhibitory concentration (IC50) ratio (637.63 μg/ml) and the lowest value (181.98 μg/ml). [ABSTRACT FROM AUTHOR]

We report the structure, microstructure, dielectric, and transport properties of the dysprosium (Dy) modified lanthanum bismuth oxide (LaBi0.85Dy0.15O3) synthesized by the solid-state reaction method. The Rietveld refinement of the X-ray diffraction (XRD) data was done using MAUD software which adopts an orthorhombic crystal system. Scherer's formula was used to calculate crystallite size, which is found to be 25.2 nm. An analysis of a scanning electron microscope (SEM) image indicates that the grains have an even distribution throughout the whole sample surface with well-defined grain boundaries. Once more, compacted grains and clearly defined grain boundaries may have an impact on the conduction mechanism in the sample. The energy dispersive analysis of the X-ray (EDX) spectrum provides that all the constituent elements are present in the both weight and atomic percentage in the sample. The generated sample appears to reflect the Maxwell–Wagner type of dielectric dispersion, in accordance with research on the dielectric characteristics as a function of temperature and frequency. While impedance evaluation confirms the existence of the negative temperature coefficient of resistance (NTCR), the modulus plot analysis indicates a non-Debye kind of relaxation mechanism. A thermally activated conduction mechanism is present, according to the study of the ac conductivity plot. Again, the study of the Nyquist and Cole–Cole plots shows that semiconducting behavior is consistent with several applications involving energy storage devices. [ABSTRACT FROM AUTHOR]

A doubly mononuclear cobalt(II) complex [Co(Hpmt)2(N3)2]2 (1) (Hpmt = 2-(2-pyridylmethylamino)ethanesulfonic acid; N3 = azide anion) has been synthesized and structurally characterized. Single-crystal X-ray diffraction analysis showed that 1 has crystallized in orthorhombic crystal system, Cmc21 space group. In the two independent and identical complexes, the cobalt(II) centers are both hexa-coordinated in distorted CoN6 octahedrons. The reduced Schiff base ligand Hpmt displayed a new coordination mode of bidentate chelate (κ2-N,N′). The careful comparisons between Hpmt upon coordination and as free acid form demonstrated that the conformation flexibility might be responsible for its multiple coordination modes. The N–H⋯O and C–H⋯N hydrogen bonds constructed the 3D network, and this mainly agreed with the Hirshfeld surface analysis results. [ABSTRACT FROM AUTHOR]

In the present study, the effect of heterovalent Fe3+ ions on the dielectric, pyroelectric, and ferroelectric properties of the (1 − x)AgNbO3–xFeNbO4 (x = 0.005, 0.01, 0.025, 0.05, and 0.1) system was investigated. The substitution of smaller ionic radius Fe3+ in B-sites and the formation of FeNbO4 as a secondary phase contributed to improved dielectric performance, especially the pyroelectric effect, of (1 − x)AgNbO3–xFeNbO4 ceramics by generating electron-rich ceramics. The (1 − x)AgNbO3–xFeNbO4 ceramics were prepared by conventional solid-state sintering. Pure AgNbO3 had a perovskite crystal structure with an orthorhombic crystal system, but the FeNbO4 in (1 − x)AgNbO3–xFeNbO4 ceramics was formed as a secondary phase with a monoclinic structure. In addition, the XRD and Raman spectroscopy data showed that some Fe3+ was substituted into B-sites of AgNbO3. The introduction of FeNbO4 effectively reduced the average grain size from 1.85 ± 0.09 μm to 1.22 ± 0.03 μm for pure AgNbO3 and 0.9AgNbO3–0.1FeNbO4, respectively. In addition, the relative density of the (1 − x)AgNbO3–xFeNbO4 ceramics decreased from 97.96% ± 0.01 for x = 0 to 96.75% ± 0.03 for x = 0.1. The real part of the permittivity ε′, at room temperature, increased from 186.6 for x = 0 to a value of 738.7 for x = 0.1. Additionally, the maximum pyroelectric coefficient increased fivefold, reaching values of 2270 nC cm−2 K−1 for x = 0.1. Furthermore, a harvested pyroelectric energy density (W) of 1140 μJ cm−3 for x = 0.025 was achieved, which is appreciably higher than the 840 μJ cm−3 value for x = 0. [ABSTRACT FROM AUTHOR]

The lead-free compound of antimony-based new layered structure BaSb4Ti4O15 compound is synthesised by high-temperature conventional technique with a calcination temperature of 830 °C. The analysis of X-ray diffraction data shows that the compound had a single-phase orthorhombic crystal system. The scanning electron microscopic analysis of the samples shows a uniform distribution of grains with a smaller number of voids on the surface of the pellet. Generally, different computerized software are used for structural analysis taking powder XRD data. In the process we have attempted to use Jana2006, Qualx, Profex, POWDMULT, FullProf Suit, MAUD and EXPO etc. softwares. It has been found that different softwares give different results. The analysis of structural parameters looks more reliable and consistent with other physical parameters. However, the other possibilities of the structure with large number of experimental data cannot be ruled out. The electrical conductivity of the compound is studied with the help of complex impedance spectroscopy in the frequency range of 1 kHz–103 kHz and temperature range from 30 °C to 500 °C. The conduction process is a thermally activated phenomenon, which is confirmed by AC conductivity versus absolute temperature graphs. The process of conduction in the studied compound is electronic in lower temperatures and conductivity is due to the hoping of the ions at higher temperatures. The conduction process is due to the hopping and non-Debye type which is confirmed by Jonscher's universal power law. A study of both AC and DC conductivity study informs the negative temperature coefficient of resistance behaviour. The finding here broadens the family of Sb-modified layered structured material which was a class of ferroelectric with good conductivity values with possible application in the field of optoelectronics as well as in perovskite solar cell. [ABSTRACT FROM AUTHOR]

Structural, bonding, electronic, elastic and optical properties of X3In2As4 (X = Sr, Eu) Zintl phases are calculated theoretically. We used ab-initio simulations using the Vienna Ab Initio Simulation Package (VASP). Structural analysis reveals that Sr3In2As4 and Eu3In2As4 belong to the orthorhombic crystal system. The calculated structural parameters are in good agreement with previously reported results. Electronic properties (band structure and DOS) disclose that both Zintl phases are direct band gap semiconductors. The phonon-based band structures, total and partial density of states confirmed the dynamical stability due to the unavailability of imaginary phonons in all high symmetry directions. The studied Zintl phases meet the criteria of mechanical stability. The computed elastic properties indicate that the Eu3In2As4 has high hardness and shows more stability in comparison with Sr3In2As4. For both Zintl phases, calculations unveil the high anisotropic behavior of mechanical properties. Significant anisotropy was observed for the parallel and perpendicular components in the frequency-dependent optical spectra. [ABSTRACT FROM AUTHOR]

A solid solution between relaxor ferroelectric PbMg1/3Nb2/3O3 (PMN) and multiferroic BiFeO3 (BFO) has been synthesized by a solid-state chemical reaction route. The comprehensive x-ray diffraction studies of (1 − x)PbMg1/3Nb2/3O3–xBiFeO3 [(1 − x)PMN–xBFO] confirm the realization of stable and orthorhombic crystal systems. From the dielectric study, relaxor behavior has been observed, which is corroborated by a broadened peak and diffusive phase transition. The magnetoelectric (ME) properties have been explored through P–E loop, M–H loop, and magnetoelectric coefficient analyses. The simultaneous occurrence of polarization and magnetization reveals the ME coupling response of the PMN–BFO compounds. Excellent values of PS = 15.94 μc/cm2, Pr = 7.68 μc/cm2, MS = 12.96 emu/g, Mr = 1.25 emu/g, and ME coefficient value of 220 mV/cm Oe for x = 0.3 are obtained, which is helpful for magnetoelectric field sensor applications. To ascertain its sensing capability, a prototype has been developed, and the sensing behavior of the device has been established by placing it near a designed helical coil electromagnetic field generator structure. [ABSTRACT FROM AUTHOR]

A superhard carbon phase with Pmmm (D2h1, 47) symmetry is predicted by using a recently developed particle swarm optimization method for searching for crystal structures. The carbon phase is an orthorhombic crystal system that contains 16 atoms per unit cell, named oC16, which has an all-sp3-hybridized bonding network and contains a large cavity. oC16 has a distinct topology, including zigzag four-, five-, six-, and eightfold carbon rings. The dynamic, elastic, and electronic properties of oC16 are investigated by first-principles calculations, and the results show that oC16 is more energetically stable than the experimentally synthesized T-carbon, BC8, and BC12. The phonon spectra and elastic constants confirm its dynamical and mechanical stability at zero pressure, respectively. The calculated bulk moduli and hardness indicate that oC16 is an ultra-incompressible and superhard material. Analyzing its electronic band structure reveals that oC16 has insulation characteristics with an indirect bandgap of 4.42 eV. Also investigated is how the elastic moduli of the oC16 phase depend on the crystal orientation. Because of its superhard and porous properties, the potential uses of oC16 include hydrogen storage, molecular sieves, coating, and tools for cutting, polishing, and grinding. [ABSTRACT FROM AUTHOR]

The present work elucidates the fabrication of Barium Lanthanum Oxide nanosheets (BaLa2O4 NSs) via a simple one-pot precipitation method. The acquired results show an orthorhombic crystal system with an average crystallite size of 27 nm. The morphological studies revealed irregular-shaped sheets stacked together in a layered structure, with the confirmation of the precursor elements. The diffused reflectance studies revealed a strong absorption between 200 nm and 350 nm, from which the band-gap energy was evaluated to be 4.03 eV. Furthermore, the fluorescence spectrum was recorded for the prepared samples; the excitation spectrum shows a strong peak at 397 nm, attributed to the 4F7/2→4G11/2 transition, while the emission shows two prominent peaks at 420 nm (4G7/2→4F7/2) and 440 nm (4G5/2→4F7/2). The acquired emission results were utilized to confirm the color emission using a chromaticity plot, which found the coordinates to be at (0.1529 0.1040), and the calculated temperature was 3171 K. The as-prepared nanosheets were utilized in detecting latent fingerprints (LFPs) on various non-porous surfaces. The powder-dusting method was used to develop latent fingerprints on various non-porous surfaces, which resulted in detecting all the three ridge patterns. Furthermore, the as-synthesized nanosheets were used to degrade methyl red (MR) dye, the results of which show more than 60% degradation at the 70th minute. It was also found that there was no further degradation after 70 min. All the acquired results suggest the clear potential of the prepared BaLa2O4 NSs for use in advanced forensic and photocatalytic applications. [ABSTRACT FROM AUTHOR]

Acousto-optic (AO) interaction in optically biaxial crystals is of great interest due to the variety of phase matching geometries caused by the low symmetry of the acoustic, optical, and photoelastic properties. The current state of the research in the field of acousto-optics of biaxial crystals is presented. Some promising biaxial crystals of the orthorhombic and monoclinic systems, which are of practical interest as materials for AO devices, are considered. The unique geometries of isotropic and anisotropic diffraction that exist in only biaxial crystals are analyzed, and the AO devices based on these crystals are briefly reviewed. [ABSTRACT FROM AUTHOR]

This study systematically investigates the molecular structure and electronic properties of 2-methoxy-4,6-diphenylnicotinonitrile, employing X-ray diffraction (XRD) and sophisticated computational methodologies. XRD findings validate the compound's orthorhombic crystallization in the P21212 space group, composed of a pyridine core flanked by two phenyl rings. Utilizing the three-dimensional Hirshfeld surface, the research decodes the molecule's spatial attributes, further supported by exhaustive statistical assessments. Key interactions, such as π–π stacking and H⋯X contacts, are spotlighted, underscoring their role in the crystal's inherent stability and characteristics. Energy framework computations and density functional theory (DFT) analyses elucidate the prevailing forces in the crystal and reveal geometric optimization facets and molecular reactivity descriptors. Emphasis is given to the exploration of frontier molecular orbitals (FMOs), aromaticity, and π–π stacking capacities. The research culminates in distinguishing electron density distributions, aromatic nuances, and potential reactivity hotspots, providing a holistic view of the compound's structural and electronic landscape. Concurrently, molecular docking investigates its interaction with the lipoprotein-associated phospholipase A2 protein. Notably, the compound showcases significant interactions with the protein's active site. Molecular dynamics simulations reveal the compound's influence on protein stability and flexibility. Although the molecule exhibits strong inhibitory potential against Lp-PLA2, its drug development prospects face challenges related to solubility and interactions with drug transport proteins. [ABSTRACT FROM AUTHOR]

The new compound 4-hydroxy-1-[(4-nitrophenyl)sulfonyl]pyrrolidine-2-carboxyllic acid was obtained by the reaction of 4-hydroxyproline with 4-nitrobenzenesulfonyl chloride. The compound was characterized using single crystal X-ray diffraction studies. Spectroscopic methods including NMR, FTIR, ES-MS, and UV were employed for further structural analysis of the synthesized compound. The title compound was found to have crystallized in an orthorhombic crystal system with space group P212121. The S1-N1 bond length of 1.628 (2) Å was a strong indication of the formation of the title compound. The absence of characteristic downfield 1H NMR peak of pyrrolidine ring and the presence of S–N stretching vibration at 857.82 cm−1 on the FTIR are strong indications for the formation of the sulfonamide. The experimental study was complemented with computations at the B3LYP/6-311G + + (d,p) level of theory to gain more understanding of interactions in the compound at the molecular level. Noncovalent interaction, Hirsfeld surface analysis and interaction energy calculations were employed in the analysis of the supramolecular architecture of the compound. Predicted ADMET parameters, awarded suitable bioavailability credentials, while the molecular docking study indicated that the compound enchants promising inhibition prospects against dihydropteroate synthase, DNA topoisomerase, and SARS-CoV-2 spike. Herein we present the solid state structure, noncovalent interaction and spectroscopic analysis of a prospective bioactive compound 4-hydroxy-1-[(4-nitrophenyl)sulphonyl]pyrrolidine-2-carboxyllic acid. [ABSTRACT FROM AUTHOR]

Tn this study, Tn-doped MoO3 nanobelts were synthesized using a hydrothermal method to investigate the effects of Tn doping concentration on their physical phase, morphology, and room-temperature hydrogen sensing properties. The results revealed that the Tn-doped products were orthorhombic MoOs nanobelts with an average length of approximately 5/im and a diameter of about 200 nm. As the Tn-doping concentration increased from 2 to 6 at %, the room-temperature hyd rogen sensing properties of the nanobelts were gradually enhanced. However, the properties deteriorated when the Tn-doping concentration was further increased to 1 Oat%. The MoO3 nanobelts with a doping concentration of 6at % exhibited the best room-temperature hydrogen sensing performance, with a response of approximately 1.84 to 3000 ppm H2 and a response time of about 42 s. Moreover, the Tn-doped MoO3 nanobelts showed good repeatability to hydrogen and exhibited excellent selectivity and stability. [ABSTRACT FROM AUTHOR]

Herein we report, an efficient red-emitting phosphor Ca 3 Ga 4 O 9 :Eu3+ (Eu3+: CGO) was synthesized via a conventional solid-state reaction technique. The physicochemical properties of the given oxide phosphors were investigated in terms of structural, elemental, compositional, and optical characteristics. The XRD study indicates that the compound CGO and Eu3+: CGO have been crystallized in an orthorhombic crystal system with the space group of Cmm2. The nature of the oxidative state of the elements and their compositional ratios were demonstrated by the XPS and EDS studies. The SEM analysis of the phosphor samples reveals micro flakes embedded in rod-like morphology. UV–Visible diffuse reflectance studies were performed to study the optical properties of the oxide phosphors. The optical energy gap value has been calculated using Kubelka-Munk equations and the values have a reducing trend due to the addition of the Eu3+ ion. The photo-emissive properties of the Eu3+ doped samples were illustrated by the PL analysis with the excitations of 465 nm and 394 nm (7F 0 -5D 2 and 7F 0 -5L 6) respectively. The photometric (color coordinates, color purity, and correlated color temperature) parameters were also calculated. The Eu3+ doped samples show a high color purity within the range of 96.75–98.71%. The correlated color temperature (CCT) was also computed from the calculations which have the values from 1819 K to 1898 K. These results depict that the prepared Eu3+ ions doped oxide phosphor will be an efficient red-emitting candidate for white LED application. [ABSTRACT FROM AUTHOR]

The title compound is synthesized, and characterized by spectroscopic and XRD methods. The compound crystallizes in the orthorhombic crystal system with the space group P212121. The structure exhibits C–H⋯N intermolecular interaction and π⋯π interactions. Hirshfeld surface analysis was performed to determine the individual contributions of intermolecular contacts to the crystal packing. The structural and electronic properties of the molecule were investigated by density functional theory method with B3LYP hybrid functional. Intramolecular interactions involved in the crystal structure was analyzed through topological atom-in-molecules analysis and noncovalent interactions method. Molecular electrostatic potential surface shows the chemical reactive regions around the nitrogen and hydrogen atoms. The article presents the characterization of synthesized compound by single crystal X-ray diffraction method. Atom-in-molecules analysis and noncovalent interactions Intramolecular interactions involved in the crystal structure were analyzed by DFT method. [ABSTRACT FROM AUTHOR]

In this paper, detailed studies of structural, micro-structural, dielectric, electrical and magneto-electric characteristics of chemically synthesized a new double perovskite, BiSrFeCeO6 (strontium cerate-modified bismuth ferrite), are reported. The basic crystal data (unit cell dimension and orthorhombic crystal system) of the compound were obtained by analysing the room temperature X-ray powder diffraction data. Study of the surface microstructure of a sintered pellet sample, recorded by scanning electron microscope at room temperature, reveals the formation of high-density sample with the homogeneously and uniformly distributed grains of different size and shape. Analysis of frequency-temperature dependence of dielectric parameters and nature of hysteresis loop has exhibited the ferroelectric characteristics of the material. Studies of complex impedance and modulus components at different temperatures and frequencies have provided electrical characteristics of grains and grain boundaries present in the material, which are closely related to its microstructure. Thus, the correlation between the crystal structure with electrical properties and relaxation mechanism of the prepared sample has been established. The type of dielectric relaxation process and mechanism occurred in the compound have also been studied not only by analysis of the dielectric properties (εr, tan δ) and impedance parameters, but also from the study of frequency-temperature conductivity. The existence of negative temperature coefficient of resistance (NTCR) characteristics in the material has been confirmed from the temperature and dc conductivity analysis. Similarly, the frequency and ac conductivity analysis show that the studied compound follows Jonscher's universal power law. Based on the structural, ferroelectric, magnetic and magneto-electric characteristics, multiferroism in the new composition of bismuth ferrite has been established. [ABSTRACT FROM AUTHOR]

1,3,5-Triazine derivatives have a wide range of biological and pharmaceutical activities. According to the extensive application of this compounds, 3-(4-chloro-6-(4-morpholinophenyl)amino)-1,3,5-triazin-2-yl)amino)-N-methylthiophene-2-formamide was synthesized and characterized by 1H-NMR, 13C-NMR, HRMS, FT-IR, and single crystal X-ray diffraction. Moreover, density functional theory (DFT) calculations of this compound were carried out at B3LYP/6-311 level. The result indicated that the crystal structure was orthorhombic crystal system. Moreover, the biological activity of this compound was evaluated as novel FAK inhibitor. [ABSTRACT FROM AUTHOR]

Bio-compatible water-soluble conjugates of Co(II), Cu(II) and Zn(II) (1–3), [Co(Boc- L -valine)2(imidazole)2], [Cu(Boc- L -valine)2(imidazole)2], and [Zn(Boc- L -valine)2(imidazole)2], were synthesized and comprehensively characterized by various spectroscopic techniques (UV–visible, FT-IR, ESI-MS, EPR, 1H NMR, 13C NMR) and single crystal X-ray diffraction which showed that the complexes 1–3 crystallized in an orthorhombic crystal system, in a slightly distorted octahedral geometry having the space group P21212. Density functional theory calculations were performed to correlate the energy of frontier molecular orbitals with the stability and reactivity of the complexes. In vitro DNA binding interaction studies of complexes were performed by employing various biophysical techniques and their corroborative results revealed (i) the electrostatic mode of binding in the groove region of DNA, (ii) pBR322 plasmid cleavage at a low concentration of 5–12.5 μM via an oxidative pathway in complexes 1 and 2 and the hydrolytic mechanism in the case of 3, (iii) changes in the 1H NMR chemical shift values of the NH2 group of GMP after interaction with complex 3, (iv) alteration in the EPR parameters of complex 2 after complexation with DNA, (v) SOD mimetic activity of complex 2 with the IC50 value of 2.08 μM and (vi) a good and selective cytotoxicity profile against chemo-resistant MCF-7 and MDA–MB–231 cancer cell lines by complex 1. Molecular docking studies complemented the spectroscopic results and confirmed the electrostatic interaction of complexes in the groove region of DNA. [ABSTRACT FROM AUTHOR]