Monoclinic Research Articles

Experimental and Theoretical Evidence of Weak Spin–Lattice Coupling in the Double Perovskite Sr2YRuO6

ABSTRACTSr2YRuO6 is a material that provides an ideal platform for studying magnetic frustration in three‐dimensional geometries. Herein, we combine Raman spectroscopy and density functional theory calculations to establish connections between the lattice dynamics and magnetic states in Sr2YRuO6 single crystals. The x‐ray diffraction profiles reveal that Sr2YRuO6 possesses an ordered double‐perovskite structure with distorted monoclinic symmetry. Three magnetic phase transitions are observed and linked to the presence of weak ferromagnetism at 135 K and short‐ and long‐range antiferromagnetic orderings at 32 and 26 K. The oxygen‐octahedron antistretching and stretching modes, observed at 570 and 766 cm−1, exhibit anomalies near the magnetic phase transition temperatures, indicating an intriguing interplay between the lattice and spin degrees of freedom. Their spin–phonon coupling constants of 0.7 cm−1 reflect the weak spin–lattice interactions in Sr2YRuO6.

Crystallographic symmetry increasing in the pressure-induced phase transition of the hydrogen-bonded organic crystal 1-methylhydantoin.

In situ high-pressure Raman spectroscopy and synchrotron angular dispersive x-ray diffraction techniques, combined with first-principles calculations, have been performed to investigate the 1-methylhydantoin (C4H6N2O2, 1-MH) molecular crystal. High-pressure experiments have shown that phase I (monoclinic system) begins to transform into phase II (orthorhombic system) at pressures above 4.0GPa, and the transformation range is from 4.0 to 14.2GPa. It is proposed that the mechanism of phase transition is the interlayer contraction and rearrangement of the hydrogen-bonding network due to the enhanced strong hydrogen-bonded interactions at high pressures. This study provides some theoretical basis for this rare pressure-induced phase transition from low symmetry to high symmetry in organic supramolecular polymorphism.

Synthesis, structure and biological activity of new picolinohydrazonamide derivatives.

Three new thiosemicarbazide derivatives are described in terms of synthesis, structure and biological activity. N'-(Morpholine-4-carbonothioyl)-4-(4-phenylpiperazin-1-yl)picolinohydrazonamide 2-methyltetrahydrofuran hemisolvate, 2C21H27N7OS·C5H10O, 1, determined at 100 K, has orthorhombic (Pca21) symmetry and exhibits disorder. 4-(4-Phenylpiperazin-1-yl)-N'-(piperidine-1-carbonothioyl)picolinohydrazonamide-dimethylformamide-water (1/1/0.285), C22H29N7S·C3H7NO·0.285H2O, 2, determined at 100 K, has monoclinic (P21/c) symmetry. 4-(4-Phenylpiperazin-1-yl)-N'-(pyrrolidine-1-carbonothioyl)picolinohydrazonamide, C21H27N7S, 3, determined at 100 K, has triclinic (P1) symmetry and exhibits disorder. Compounds 1 and 2 contain solvent molecules in their structure. All three studied compounds adopt the zwitterionic form and were tested for their microbiological activity on a model panel of Gram-positive and Gram-negative bacteria, as well as selected yeasts.

Synthesis, Optical, and Magnetic Properties of the Mixed Chalcogenide Semiconductor Series Eu(II)2SiSexS4-x, Prepared via the Flux-Assisted Boron Chalcogen Mixture Method.

We report a detailed structural study of a series of five new quaternary Eu(II)-containing mixed chalcogenide phases, Eu2SiSe0.85S3.15, Eu2SiSe2.4S1.6, Eu2SiSe2.6S1.4, Eu2SiSe3.1S0.9, and Eu2SiSe4, synthesized using the flux-assisted boron chalcogen mixture (BCM) method. High-quality crystals were grown, and their crystal structures were determined by single-crystal X-ray diffraction. All members of the Eu2SiSexS4-x series crystallize in the monoclinic crystal system with space group P21/m, except Eu2SiSe4, which crystallizes in the P21 space group. The crystal structure of Eu2SiSexS4-x exhibits a complex three-dimensional network and is primarily composed of distorted trigonal prismatic EuQ6 polyhedra that are interconnected by SiQ4 tetrahedra. Polycrystalline powders were used for physical property measurements, including the magnetic susceptibility and UV-vis diffuse reflectance. Magnetic measurements indicated paramagnetic behavior with a slightly negative Weiss constant (θ = -13.54). The band gaps of the materials were determined from diffuse reflectance data, with optical band gaps estimated to be 2.04(2) eV, 1.98(2) eV, and 1.90(2) eV for Eu2SiSe0.85S3.15, Eu2SiSe2.6S1.4, and Eu2SiSe4, respectively. Band gap tuning was achieved by partially or fully replacing the S sites with Se.

A novel Dy[formula omitted] doped Zn2V2O7 nanoparticles: Photoluminescence and electrochemical studies for display and supercapacitor applications

A novel series of Dy3+-doped Zn2V2O7 (ZV) nanoparticles (NPs) spanning concentrations from 1 to 9 mol% was synthesized via Menthaspicata leaves extract-mediated solution combustion method. Upon Dy3+ doping, the diffraction pattern matches well with the monoclinic crystal structure with the C2/c(2/m) space group of ZV host matrix. Morphological analysis revealed a transition from irregularly shaped NPs to hexagonal shaped NPs with varying dopant concentration. The crystallite size estimated via Scherrer’s method correlated closely with transmission electron microscopy analysis. Determination of the optical band gap from Tauc’s plot using UV–Visible absorption indicated a tuning from 3.045 to 2.986 eV with increasing dopant concentration. Under 266 nm excitation, the peak at 489 and 586 nm corresponds to 4F9/2→6H15/2 (Magnetic dipole) and 4F9/2→6H13/2 (electric dipole) transition of Dy3+ ion. The dominance of the blue emission (MD) over the yellow emission (ED) of Dy3+ indicates the symmetric nature of the host. The sample exhibits 7 mol % as the optimal doping content. CIE coordinates distinctly falls within the blue region with increasing dopant concentration, with an average color-coordinated temperature of 19902 K, indicative of a cooler appearance. Moreover, cyclic voltammetry analysis provided valuable insights into redox reactions, electrode kinetics, and overall electrochemical behavior, while Electrochemical Impedance Spectroscopy (EIS) offered information on ion transport kinetics. Galvanostatic Charge–Discharge (GCD) analysis revealed super capacitance values ranging from 85.79 F/g to 143.92 F/g at 10 mV/s scan rate, with increasing dopant concentration, highlighting the material’s potential for applications in energy storage and display technology.

A doubly Phenoxyacetate-bridged dinuclear manganese(II) complex with 1,10-Phenanthroline: Synthesis, 1-D supramolecular structure, Hirshfeld surface analysis, magnetic and theoretical studies

We report herein the synthesis and characterization of [Mn2(POA)2(Phen)4](BF4)2·H2O, 1 where POA = phenoxyacetate; Phen = 1,10-phenthroline, respectively. The crystalline complex was obtained via slow evaporation at room temperature and characterized by single crystal X-ray diffraction. FTIR and UV–vis spectroscopy were utilized to elucidate the structure of the new compound. Complex 1 crystallizes in the monoclinic crystal system with space group P21/n. Hirshfeld surface analysis revealed various intermolecular interactions in the crystal lattice. Quantum Theory of Atoms in Molecules (QTAIM), Reduced Density Gradient (RDG), and Natural Bond Orbital (NBO) analyses were employed to investigate the diverse non-covalent interactions stabilizing the crystal structure. In complex 1, the BF4− counterion plays a crucial role in crystal assembly through a network of F···H C interactions with varying strengths governed by the interaction angle and consequent ellipticity. Additionally, B − F···π interactions were observed. Other interactions include weak-to-medium hydrogen bonds and π-interactions (CH···π and π···π) within the asymmetric units and dimers extracted from the unit cell. Notably, unconventional interactions were identified and characterized in complex 1, which is C H···π interactions with the σ(CH) orbital donating to an empty p orbital in the asymmetric unit of 1. Variable-temperature magnetic susceptibility data disclosed the occurrence of weak antiferromagnetic coupling within the doubly bridged manganese(II) core with a J value of – 2.11 cm−1.

Phase Transitions in a Vanthoffite-Type Compound, Na6Zn(SO4)4: Insights from In Situ PXRD and Raman Spectroscopy.

The study of phase transitions in minerals or synthetic compounds analogous to mineral structures is of fundamental interest in different scientific disciplines, with applications ranging from understanding the Earth's geological history to advancing materials science and technology. They provide valuable data and insight into developing new functional materials with desired properties. In this context, we have investigated the structural phase transitions of Na6Zn(SO4)4, a synthetic compound analogous to the Vanthoffite mineral Na6Mg(SO4)4, which occurs abundantly in nature as oceanic salt deposits. The room temperature crystal structure is refined from powder X-ray diffraction (PXRD) data, and it belongs to a monoclinic system, space group P21/c, with Z = 2. Differential scanning calorimetry analysis suggests the possibility of multiple structural phase transitions between 338 and 400 °C. These phase transitions are substantiated by in situ powder X-ray diffraction and Raman spectroscopy. PXRD data with temperature reveal structural phase transitions with a change in crystal symmetry accompanied by the appearance/disappearance of diffraction peaks. Further, the dynamics of the SO4 tetrahedra units are probed using variable temperature Raman spectroscopy to understand the mechanism of structural phase transitions. These phase transitions are driven by the anomalies of the molecular vibration of sulfate tetrahedra at higher temperatures as revealed from Raman data. Additionally, ionic conductivity measurements also depict these structural phase transitions with a change in slope with an increase in temperature.

Synthesis and characterization of piperazine nitrate monochloride semi-organic single crystal for NLO applications

A semiorganic single crystal of piperazine nitrate chloride (PNC) was grown utilising the gradual evaporation solution technique at ambient temperature. The crystal lattice properties and molecular structure of the formed crystal of PNC were identified via X-ray diffraction examination of a single crystal and are consistent with the monoclinic crystal system with space group P21/n. Using Hirshfeld surface analysis, intra and intermolecular interactions were displayed. The FTIR spectrum analysis presented here examines the vibratory patterns of several functional sections found within the PNC crystal. The crystal exhibits a low absorbance throughout the entire visible spectrum according to studies of UV–vis-NIR absorbance and calculated band gap as well as optical constants. TG/DTA analysis was used to identify the stability and breakdown properties. This refractive index was computed using the prism coupling method. At different temperatures studies of the dielectric properties were conducted and the Vickers hardness technique was employed to investigate the mechanical properties. The grown crystal's laser-damaged threshold value was found. The Z-scan method investigates a PNC crystal’s third-order NLO behaviours. This method makes it possible to calculate the material's linear and nonlinear refractive indices. The PNC crystal exhibits strong third-order nonlinear optical properties, crucial for applications in optical switching and NLO devices.

Synthesis, Spectroscopic Studies, Thermal Stability and Crystal Structure of New Bidentate Schiff Base and Its Cadmium Complex

A new asymmetric bidentate Schiff base ligand was synthesized from a condensation reaction between 2,4-dichlorobenzaldehyde (C7H4Cl2O) and 1,3-pentanediamine (C5H14N2). A cadmium complex was prepared by adding Cd(II) iodide dissolved in methanol to a methanolic solution of the Schiff base ligand, in a ratio of 1:1. The ligand was characterized by elemental, spectroscopic (IR, <sup>1</sup>H NMR), and thermogravimetric analyses. The ligand structure, thermally very stable, is revealed to be bidentate with two potential N-donor sites. The crystal structure of the Schiff base was elucidated by X-ray diffraction analysis. Compound crystallizes in a monoclinic system with a space group P21/n and a number of units per unit cell Z = 4. The unit cell parameters are: a =7.3885(2), b =16.9332 (4), c = 15.5624(4), and β = 90.4306(10). In the asymmetric unit of the ligand, the benzene rings C08/C10/C09/C11/C21/C17 and C20/C15/C13/C18/C22/C24 are in trans position with the aliphatic group with respect to the bonds (C07-N05) and (C19-N06), respectively. In addition, these two aromatic rings are located in two different planes, forming an angle of 3.60º between them, given that the dihedral angle between the ring C08/C10/C09/C11/C21/C17 and the aliphatic group N05-N06 is 67.49º. The spectroscopic data of the complex reveals a mononuclear complex where the Cd(II) ion is housed in a N2I2 coordination site with a slightly distorted tetrahedral geometry. The conductance data indicate that the complex is a neutral electrolyte.

A new luminescent material based on bismuth(III): Synthesis, structural characterization, DFT calculations, Hirshfeld surface, thermal behavior, vibrational and optical properties

Bismuth-halide-based hybrid materials are desirable in luminescent applications due to low toxicity and chemical stability. (C8H12N)4Bi2Cl10, was elaborated by the slow evaporation technique at room temperature. Single-crystal X-ray diffraction analysis indicates that the compound belongs to the monoclinic crystal system with the centrosymmetric space group P21/c. The formula unit comprises four protonated organic cations (C8H12N)4+, one [Bi2Cl10]4− dimer. The organic layers are inserted between the inorganic ones and connected with N-H…Cl and C-H…Cl hydrogen bonds to build a three dimensional network. The infrared IR and Raman studies which were recorded at room temperature in the 500–4000 cm−1 and 50–4000 cm−1 frequency regions, respectively, confirmed the existence of vibrational modes that correspond to the organic and inorganic groups. The optimized molecular structure and vibrational frequencies were calculated by the Density Functional Theory (DFT) method using the B3LYP level employing level employing a LANL2DZbasis set. It shows a good agreement between the calculated and the experimental vibrational frequencies. Hirshfeld surface analysis of close intermolecular interactions in this compound enables the identification and examination of molecular shapes. The crystal exhibits thermal stability up to 160 °C using the Thermogravimetric analysis TGA. The optical properties were characterized experimentally by UV–visible absorption studies and photoluminescence measurements. The Photoluminescence spectrum shows a green luminescence peak which is attributed to excitonic emissions within the chlorobismuthate octahedron. HOMO-LUMO orbital energies were studied by using DFT calculations.

Chiral Dichroism in Resonant Metasurfaces with Monoclinic Lattices.

We demonstrate that chiral response can be achieved in resonant metasurfaces with a monoclinic lattice symmetry (the so-called Bravais oblique lattices) where the mirror symmetry is broken by the lattice asymmetry and also by a substrate, whereas each individual meta-atom remains fully achiral. We describe the underlying physics by introducing a mode chirality parameter as a quantitative measure of the lattice chiral eigenmodes. We confirm experimentally selective linear and nonlinear chiral interaction of resonant silicon metasurfaces with circularly polarized light.

Synthesis, spectral, crystal structure, linear and NLO properties of quinoline Schiff base: Combined experimental and DFT calculations

The study explores the optical and nonlinear optical (NLO) properties of 2-imino [N- (N'-amido phenyl)] chromophore, a compound with potential in photonic applications. The compound was produced and crystallized using a slow evaporation approach using ethanol as solvent, and spectroscopy techniques were used to characterize it. The molecular structure of the compound was determined using FT-IR and NMR spectral methods. The crystal's structure was found via SCXRD analysis, showing a monoclinic system with a P21/c space group. The UV–Vis-NIR spectrum showed good transmittance over the visible region, with lower cutoff wavelengths of 338 nm and optical band gaps of 3.17 eV. The grown crystal exhibited a χ3 value of 2.89 × 10−8esu, making it valuable for non-linear optical applications. Quantum computational analysis was used to investigate molecular architectures, topologies, and molecule-level third-order NLO response. The compound exhibited a planar molecular geometry, with an average third-order NLO polarizability of 69.65 × 10−36 esu. The study also examined quantum chemically computed UV–visible spectra and electron density difference maps, as well as the density of states and molecular electrostatic potentials. In addition to highlighting the relationship between structure and characteristics, our current study of synthesized compounds highlights the potential of photonic applications.

Characterization of a New Hybrid Compound (C3H8N6)2ZnCl4·2Cl: X-ray Structure, Hirshfeld Surface, Vibrational, Thermal Stability, Dielectric Relaxation, and Electrical Conductivity.

A novel organic-inorganic material (C3H8N6)2ZnCl4·2Cl was synthesized via a slow evaporation approach and subjected to extensive characterization. Techniques involving X-ray diffraction, SEM/EDX, Hirshfeld surface examination, IR/Raman spectroscopy, thermal behavior (TG/DTG/SDTA and DSC), and electric and dielectric studies were applied. Examination of the crystal structure reveals that the synthesized material adopts a monoclinic system, particularly belonging to the P21/c space group with unit cell parameters a = 11.7274(3) Å, b = 6.2155(2) Å, c = 25.7877(8) Å, β = 94.27(1)°, V = 1874.50(4) Å3, and Z = 4. Purity confirmation was established via powder X-ray diffraction analysis. Composition verification was conducted using semiquantitative EDXS analysis. The asymmetric unit comprises isolated tetrachlorozincate [ZnCl4]2- anions, two (C3H8N6)2+ organic cations, and two free chlorine atoms, forming a 0D anionic network. N-H···Cl and N-H···N hydrogen bonding combined to form a 2D hydrogen-bonded network, maintaining crystal stability. Hirshfeld surface analysis elucidated intermolecular interactions, supported by 2D fingerprint plots. IR and Raman spectra analysis corroborated compound characteristics at room temperature. Thermal analysis revealed two phase transitions at 343 and 358 K, consistent with dielectric studies. Impedance spectroscopy highlighted the compound's electrical properties, confirming thermal transitions. Conductivity studies exhibited an Arrhenius behavior. Frequency-dependent dielectric constant variations and modulus studies underscored grain and grain boundary effects, confirming the effective protonic conduction in the material.

Anticancer evaluation of Co(III) complex derived from 1-isonicotinoyl-4-(4-nitrophenyl)-3-thiosemicarbazide: Structural characterization, photophysical, and Hirshfeld studies

A new cationic complex, [Co((intph)(en)2]Cl, derived from the 1-isonicotinoyl-4-(4-nitrophenyl)-3-thiosemicarbazide (H2intph), is reported. The synthesized ligand and its corresponding Co(III) complex were successfully characterized by applying FT-IR and UV–visible spectroscopic techniques and single crystal ray diffraction data. Molecular geometries of the ligand and its Co(III) complex were accurately determined from their respective X-ray crystallographic analysis. The ligand and [Co((intph)(en)2]Cl crystallize in Triclinic and monoclinic systems with space groups P-1 and P 21/n, respectively. The crystal structures of H2intph and [Co((intph)(en)2]Cl are stabilized by weak C-H⋯O, N-H⋯O, and C-H⋯Cl hydrogen bonding interactions. Hirshfeld surface analysis was accomplished to investigate intermolecular hydrogen bonding interactions found in ligand H2intph and [Co((intph)(en)2]Cl. The cytotoxicity of the ligand and the complex [Co((intph)(en)2]Cl was assessed for their anticancer potential against human glioblastoma (U87) and Dalton lymphoma (DL) cell lines. The complex exhibited IC50 values of 100 μg/mL for U87 cells and 120 μg/mL for DL cells, indicating the concentration at which 50 % of cell viability was inhibited. In comparison, the ligand was less effective in the MTT assay against both U87 and DL cells. These results suggest that the complex [Co((intph)(en)2]Cl significantly reduces glioblastoma cell viability. Treatment with the complex induced cell death through both apoptotic and necrotic pathways, as evidenced by Hoechst/PI double staining. Additionally, there was an increase in intracellular reactive oxygen species (ROS), highlighting the role of oxidative stress in the anticancer activity of the [Co((intph)(en)2]Cl complex. Furthermore, fluorescence studies were carried out which revealed the order of fluorescence behaviors between the ligand and the Co(III) complex to be Co(III) complex > H2intph.

Utilizing MEDT analysis of [3 + 2] cycloaddition reaction: x-ray crystallography of spirooxindole linked with thiophene/furan heterocycles and triazole framework

Hybridization of spirooxindole with different pharmacophores such as triazole and heterocycle such as thiophene and furan moiety was achieved by the [3 + 2] cycloaddition (32CA) reaction approach. Structural investigations of the compounds 4a and 4b were performed using X-ray single crystal structure determinations and Hirshfeld analysis. Both compounds crystallized in monoclinic crystal system. The space group is P21/c for 4a and P21/n for 4b. The crystal parameters are a = 10.2619(3) Å, b = 13.6776(3) Å, c = 10.9318(3), β = 116.640(4)° for the former while a = 13.0012(1) Å, b = 14.9692(1) Å, c = 14.1178(1) Å, β = 97.101(1)° for the latter. In both compounds, the aryl group and the triazole moieties are twisted from one another. The twist angle is 84.75˚for 4a while 86.64˚ for 4b. Based on Hirshfeld calculations, the Cl…H, O…H, N…H and C…H non-covalent interactions in 4a while the O…H interactions in 4b are the most important. The molecular mechanism of the key 32CA reaction between the in situ generated azomethine ylides and the corresponding chalcones has been studied within the Molecular Electron Density Theory (MEDT). The MEDT study reveals that the low activation energies and high experimental selectivity are the result of the supernucleophilic character of the ylides and the strong electrophilicity of the chalcones, which favour the process through a high polar character. This high polar character accounts for the total endo selectivity experimentally found.

Phytogenic Synthesis of Cuprous and Cupric Oxide Nanoparticles Using Black jack Leaf Extract: Antibacterial Effects and Their Computational Docking Insights.

Background: Green synthesized nanoparticles (NPs) have gained increasing popularity in recent times due to their broad spectrum of antimicrobial properties. This study aimed to develop a phytofabrication approach for producing cuprous (Cu2O) and cupric oxide (CuO) NPs using a simple, non-hazardous process and to examine their antimicrobial properties. Methods: The synthesis employed Bidens pilosa plant extract as a natural reducing and stabilizing agent, alongside copper chloride dihydrate as the precursor. The biosynthesized NPs were characterized through various techniques, including X-ray diffraction (XRD), transmission electron microscopy (TEM), Fourier-transform infrared (FT-IR) spectroscopy, ultraviolet-visible (UV-Vis) spectroscopy, scanning electron microscopy (SEM), and energy-dispersive X-ray spectroscopy (EDS). Results: XRD analysis confirmed that the synthesized CuO and Cu2O NPs exhibited a high degree of crystallinity, with crystal structures corresponding to monoclinic and face-centered cubic systems. SEM images revealed that the NPs displayed distinct spherical and sponge-like morphologies. EDS analysis further validated the purity of the synthesized CuO NPs. The antimicrobial activity of the CuO and Cu2O NPs was tested against various pathogenic bacterial strains, including Staphylococcus aureus, Pseudomonas aeruginosa, Escherichia coli, and Bacillus cereus, with the minimum inhibitory concentration (MIC) used to gauge their effectiveness. Conclusions: The results showed that the phytosynthesized NPs had promising antibacterial properties, particularly the Cu2O NPs, which, with a larger crystal size of 68.19 nm, demonstrated significant inhibitory effects across all tested bacterial species. These findings suggest the potential of CuO and Cu2O NPs as effective antimicrobial agents produced via green synthesis.

Topological Co(II)-malonate polymorph: Degradation properties of Naproxen and colorimetric recognition of acetone, Cr2O72−, and Fe3+

Two Co(II)coordination polymers namely, [Co(mal)(4,4`-bpy)0.5 (H2O)]n(1) and [Co(mal)(4,4`-bpy)0.5 (H2O)]n(2)are synthesized at ambient temperature, both complexes are based on {Co(RCOO)2}unitserving as 3D network along with sqc and fes topology and corroborated by many analytical techniques. CPs(1) crystallized in a 2D manner and then constructed a 3D hydrogen bonding network which was demonstrated monoclinic crystal system while(2)is a 3D supramolecular network that possesses a tetrahedral crystal system, according to topological analysis CPs(1) shows 5-C net and CPs(2) elaborates a 3-C net which proves both are completely different. A luminescence investigation was performed using both coordination polymers (CPs), which demonstrated effective colorimetric detection of acetone, Cr₂O₇²⁻, and Fe³⁺, with corresponding detection limits of 1.91, 2.57, and 0.29 ppm, respectively, in an ethanolic medium. Additionally, the catalytic degradation of Naproxen was evaluated for both catalysts, revealing significant degradation efficiencies of 90 % for catalyst (1) and 38 % for catalyst (2).

Effects of cashew nutshell biofillers on the mechanical and thermal behaviour of Basalt/Hibiscus vitifolius hybrid fabrics reinforced polymer biocomposites

Basalt-based natural fiber hybrid composites with fillers are always the most anticipated composite material candidates for lightweight structural applications. Current work focusses on the preparation, characterization and testing of Basalt (B)/Hibiscus vitifolius (HV) based epoxy biocomposites with and without cashew nutshell fillers. Individual fiber reinforced composites (with 40 vol% of fibers) and hybrid composites (with 40 vol% of fibers in the ratio 1:1) filled with 10–30 vol% of fillers were manufactured using compression moulding techniques. The X-ray diffraction spectrum showed the crystal size and crystallinity index for all biocomposites. It showed a monoclinic crystal structure with an irregular surface of the fiber and filler. The FTIR spectrum showed the chemical composition presented in the biocomposites. The presence of filler and fibers was confirmed by different spectral peaks. Hybrid biocomposites were then subjected to mechanical and thermal investigations. The mechanical properties of the biocomposites showed that the tensile, flexural, and impact strength of the biocomposites varies with the concentration of the cashew nutshell filler. The surface morphology of the fractured sample showed the presence of fabric layer, fiber fracture and pull out, and homogenous dispersion of the fillers in the biocomposites. Thermal degradation curves showed that the thermal stability of biocomposites is improved by adding filler up to 20 vol% because the filler acted as a barrier element for the thermal degradation of biocomposites. From the results, it could be understood that these biocomposites find their applications probably in lightweight structures.

Novel benzohydrazide derivative as a potential anticarcinogenic agent for breast cancer: Synthesis, crystal structure, in vitro and in silico assessments

Polycyclic aromatic compounds (PACs) are a class of organic molecules known for their significant biological activity, including anticancer properties. These compounds often interact with biological macromolecules, making them crucial in the development of new therapeutic agents. In this study, we report a new benzohydrazide derivative, (E)-4-(hexyloxy)-N'-(1-(naphthalen-2-yl)ethylidene)benzohydrazide (2), which incorporates a naphthalene ring, a typical PAC, as a core structural element. The structure of the compound was analyzed using FTIR, 1H NMR, 13C NMR and elemental analysis. Moreover, single crystal X-ray crystallography studies demonstrated that the compound adapted monoclinic crystal system with C 2/c space group. In the crystal structure, the intermolecular N–H···O hydrogen bonds link the molecules into infinite chains along the b-axis direction. The dominant interactions formed in the crystal packing were found to be hydrogen bonding and van der Waals interactions according to the Hirshfeld surface (HS) analysis. The evaluation of energy frameworks showed that stabilization of the compound was dominated by dispersion energy contribution. The anticancer activity of the compound was tested by employing several cellular assays. The compound showed strong anticancer effects, with IC50 values of 85 µM for MCF7 cells and 115 µM for MDA-MB-231 cells, indicating dose-dependent suppression of cell viability, migration, and colony formation. Computational analyses indicated favorable binding of compound 2 to ERRγ and predicted good oral availability of the generated compound. Pathway analysis using KEGG pathways identified significant enrichment in pathways related to cancer. These results highlight the compound's promise as a potential treatment option for breast cancer, prompting further exploration in future studies.

A Comprehensive Journey of a Vanillic Aldehyde-Chloroaniline Schiff Base from Solvent-Free Synthesis to Electronic Structure, In Silico and In Vitro Biological Analysis

Schiff bases possess a range of unique physical, chemical and medicinal properties, which contribute to their potency as biological agents. A Schiff base was synthesized, which consisted of 4-chloro aniline and vanillin. The successful formation of the compound was confirmed by their comparable FTIR, UV–Vis, 1HNMR and [Formula: see text]CNMR spectra. The compound was analyzed using X-ray crystallography, which revealed that it crystallizes in the monoclinic system with the space group P21/c. The Hirshfeld surface analysis revealed valuable information about the intermolecular interactions present in the crystal lattice. The most common contacts observed were between hydrogen and hydrogen, as well as carbon and hydrogen. The obtained fluorescence values of 375 nm and 412 nm at excitation wavelength 322 nm strongly indicated the luminescent nature of the compound. The thermal stability of the compound was assessed through thermogravimetric analysis (TGA). DFT was used to optimize the geometry using the B3LYP/cc-pVDZ basis set. The compound exhibited an energy gap of 2.35 electron volts (eV). According to the analysis of molecular electrostatic potential, C and O atoms were found to be electrophilic. According to Mulliken charge analysis, C atoms possess both positive and negative charges, hydrogen atoms exclusively carry positive charges, and Cl, O and N atoms exclusively carry negative charges. Upon analysis of the molecule, the electron localization function discovered that the atoms of carbon, nitrogen and chlorine exhibited delocalized electron density. Also, the localized orbital locator identified the localized orbital positions in the hydrogen atoms. The reduced density gradient (RDG) maps exhibit a wide range of noncovalent interactions. In comparison to the standard amoxicillin, the synthesized compound demonstrated moderate antimicrobial efficacy against the gram-positive bacteria Klebsiella pneumoniae and the fungi Candida albicans. The compound’s concentration-dependent antioxidant and anti-inflammatory properties were demonstrated through in vitro biological evaluation using 2,2-diphenyl-1-picrylhydrazyl and human red blood cell (HRBC) methods. The compound was docked using the proteins 7BYE and 4LEB were chosen from both organisms. The lowest binding attractions obtained were -3.40 kcal/mol for 7BYE and -4.51 kcal/mol for 4LEB. To investigate the stability of the protein–ligand complex, molecular dynamic simulation was employed. The ligands in silico toxicity potentialities were analyzed using seven toxicity models and the results indicated that the ligand is biocompatible.