Monoclinic Research Articles

Structural analysis and theoretical studies of 2-(2-chlorobenzylidene) malononitrile (CS) “a riot controlling agent”

In solvent methanol, malononitrile and 2-chlorobenzaldehyde were stirred in the presence of base piperidine to synthesise the target chemical 2-(2-chlorobenzylidene) malononitrile (CS). The crystal structure of the target compound C10H5ClN2 has been elucidated through X-ray crystallographic analysis. It crystallises in the monoclinic crystal system within the P21 space group, containing four molecules per asymmetric unit. The unit cell dimensions are a = 3.8825(3) Å, b = 21.0202(18) Å, c = 21.3481(18) Å, and β = 95.096(4)°. The phenyl and malononitrile groups, which make up the molecular components, are each planar but slanted towards one another at a dihedral angle of 12.7° (4). Besides this, target molecule is also stabilized by hydrogen bonding, halogen bonding and π stacking interactions. Solid-state structure has been analysed through Hirshfeld surface analysis, including the evaluation of the different energy frameworks, indicating that the molecular sheets are primarily formed by hydrogen bonds and halogen bonds and the stabilization is dominated via the electrostatic energy contribution. Fingerprint plots were carried out to study the relative contribution of noncovalent interactions in the target compound CS. Further, the density functional theory calculations were employed using B3LYP hybrid functional with 6-311++G level basic set to optimize the structural coordinates in gas phase and in different solvents (chloroform, water, and methanol). The chemically active regions of the target compound were identified by the analysis of molecular electrostatic potential surface. Further, from PASS analysis and literature reports, molecular docking of title compounds was carried out with human transient receptor potential ankyrin 1 ion channel (hTRPA1) (PDB-ID 6PQO). ΔGb (docking energy) and inhibition constant was calculated to be −7.53 kcal/mol and 3.33 μM respectively, with the target ion channel.

A sustainable strategy to improve photocatalytic degradation properties of CuO and CuO-rGO nanocomposite using Eucalyptus leaf extract

In this study, Copper oxide (CuO) nanoparticles were synthesized using a sustainable approach. The process comprised Eucalyptus leaf extract as both a biological capping agent and a reducing agent. The synthesis process used a one-pot hydrothermal technique to efficiently combine CuO nanoparticles with reduced graphene oxide (rGO). Analytical methods were utilized to investigate the prepared nanocomposite's structural, crystalline, morphological, functional, optical, and thermal characteristics. The prepared sample was analyzed using X-ray diffraction, which revealed that CuO nanoparticles have a monoclinic crystal structure, and no impurity peaks were observed. Field emission scanning microscopes displayed the uniform dispersion of spherical CuO nanoparticles with layered and non-agglomerated, resembling a sponge-like structure of rGO. The microstructural analysis also confirmed the dispersion of copper inside reduced graphene oxide (rGO) sheets. The optical properties, including light absorption and bandgap width, were investigated using UV–visible spectroscopy using bandgap energies of 2.5 and 2.8 eV. In addition, the nanocomposite's ability to degrade cationic Rhodamine 6G and anionic Rose Bengal dyes by photocatalysis was evaluated. The degradation of RB and Rh6G dyes was characterized by nanocatalysis using UV–visible spectroscopy and a pseudo-first-order kinetics model. The pseudo-first-order degradation kinetic rate of Rhodamine 6G was determined to be 2.55 x 10−2 min−1, indicating that the nanocomposite effectively initiates this dye's degradation. The results showed that dye degradation was effective even at reduced catalyst concentrations.

Restricted Intramolecular Rotation: A Dual Fluorescence Response to Hg2+ Quenching and Ag+ Enhancement in Live Rhizoctonia Solani Cells.

A novel imidazo[1,2-a]pyridine derivative probe (R) was designed, synthesized, and characterized via various characterization techniques, such as ESI-MS, 1H NMR, 13C NMR, and Dept-135 NMR. The data obtained from single-crystal XRD reveal that probe R has a coplanar configuration and is part of the monoclinic crystal system, designated the P2(1)/n space group. The fluorescence of (R) is further enhanced by silver (I) ions. On the other hand, Hg2+ significantly quenches the fluorescence of probe R. The presence of other common metal ions does not influence the fluorescence of probe R in the CH3CN: H2O (1:1) mixture, as they neither increase nor quench it. From the fluorescence enhancement data, the low detection limit (LOD) for Ag + ions was determined to be 1.24 × 10- 8 M, whereas the quenching caused by Hg2+ resulted in an LOD of 5.69 × 10- 9 M. The complex of probe R with Ag+/Hg2+ exhibited a 1:1 stoichiometry, as confirmed by mass spectrometry and a Job plot. Single-crystal XRD analysis of R and its complex with Hg2+ revealed a loss of coplanarity, which confirmed their nonfluorescent behavior. We present a promising application of probe R in visualizing living Rhizoctonia oryzae cells exposed to silver (I) and mercury (II) ions.

A Series of Ultra-low Permittivity ALaP4O12 (A = Li, Na, K) Metaphosphate Microwave Dielectric Ceramics for Ultra-wideband Dielectric Resonant Antenna Application.

The employment of ultra-low permittivity materials in the configuration of antennas has been demonstrated to augment the antenna bandwidth and diminish signal delay effectively. This study presents three ultra-low permittivity metaphosphate microwave dielectric ceramics (MWDCs). The ALaP4O12 (A = Li, Na, K) metaphosphate ceramics, which all belong to the monoclinic crystal system, exhibit extremely low permittivity (εr ≈ 5) and excellent quality factor (Q·f > 10,000 GHz) at a low sintering temperature (T < 950 °C). Terahertz time-domain spectroscopy indicates that the εr of ALaP4O12 at terahertz frequencies is comparable to that observed in the microwave band and its value remains stable over an extensive frequency range. Furthermore, the relationship between the crystal structure and the dielectric properties of ALaP4O12 has been analyzed through the lens of chemical bond theory. The highest Q·f value observed for LiLaP4O12 can be attributed to the high chemical bond strength and stability of its crystal structure. The lowest ionic polarizability per unit volume is exhibited by NaLaP4O12, which results in the lowest pore-corrected permittivity. The thermal expansion of the chemical bonds within KLaP4O12 is considerable, resulting in the highest coefficient of thermal expansion. Finally, the performance of a LiLaP4O12-based dielectric resonator antenna (DRA) excited by slot-coupled microstrip lines was designed and optimized by using different ceramic radius-to-height (RH) ratios. It was found that when the RH ratio of DRA reached 1.85, both the fundamental mode (HEM11δ) and the higher-order mode (HEM12δ) of DRA were simultaneously excited. The two modes overlap significantly, resulting in an ultra-wideband (UWB) of 46.8% (bandwidth = 7.93 GHz). Concurrently, the maximum radiation efficiency and gain of the DRA, obtained from the simulation, are 97.9% and 7.92 dBi, respectively. The findings of this study may inform the investigation of ultra-low permittivity phosphorus-based MWDCs and UWB DRAs.

The structure of tetranuclear zirconium pivalate ZR&lt;sub&gt;4&lt;/sub&gt;O&lt;sub&gt;2&lt;/sub&gt; [(CH&lt;sub&gt;3&lt;/sub&gt;)&lt;sub&gt;3&lt;/sub&gt;CCO&lt;sub&gt;2&lt;/sub&gt;]&lt;sub&gt;12&lt;/sub&gt; according to X-ray diffraction analysis and quantum chemical calculations

The crystal and molecular structure of a polynuclear pivalate complex obtained by the interaction of ZrCl4 with pivalic acid was determined by X-ray diffraction analysis. The compound C71H124O28Zr4 (compound 1) crystallizes in the monoclinic crystal system. The crystal structure was refined in the nonstandard space group I2. The asymmetric part of the structure includes three Zr atoms, six pivalate ligands, a bridging µ3-O oxygen atom, as well as disordered crystallization molecules of pivalic acid with an occupancy of 50% and benzene with an occupancy of 50%. The zirconium complex molecule is a tetranuclear cluster that contains three types of Zr atoms that differ in ligand environment. Comparison of the results of quantum chemical calculations of the model reaction ZrCl4 with acetic acid with the literature data on reactions of ZrCl4 with aliphatic acids have shown the possibility of the formation of both mononuclear Zr(RCO2)4 and polynuclear clusters in this reaction, which is a new route for obtaining polynuclear zirconium clusters. The structure of the clusters formed depends on the steric properties of carboxylate ligands.

Crystal structure and Hirshfeld surface analysis of (nitrato-κ2 O,O′)(1,4,7,10-tetraazacyclododecane-κ4 N)nickel(II) nitrate

The crystal structure of the title compound, [Ni(C8H20N4)(NO3)]NO3, at room temperature, has monoclinic (P21/n) symmetry. The structure displays intermolecular hydrogen bonding. The nickel displays a distorted bipyramidal geometry with the symmetric bidentate bonded nitrate occupying an equatorial site. The 1,4,7,10-tetraazacyclododecane (cyclen) backbone has the [4,8] configuration, with three nitrogen-bound H atoms directed above the plane of the nitrogen atoms towards the offset nickel atom with the fourth nitrogen-bound hydrogen directed below from the plane of the nitrogen atoms. The nitrate anion O atoms are seen to hydrogen bond to the H atoms bound to the N atoms of the ligand.

DNA interaction and cytotoxicity of a new asymmetric dimer cobalt(II) complex [Co(phen)2(Cl2)]3(H2O).[Co(phen)2(Cl)(H2O)](Cl)

The new, unusual and asymmetric cobalt(II) complex, [Co(phen)2(Cl2)]3(H2O).[Co(phen)2(Cl)(H2O)](Cl) (phen ​= ​1,10-phenanthroline), has been synthesized and characterized structurally by regular spectral and single crystal XRD analysis. An asymmetric complex crystallized in a monoclinic system with space group P21/c, a ​= ​14.093(5) Å, b ​= ​24.089(5) Å, c ​= ​14.241(5) Å, α ​= ​90.000(5)°, β ​= ​98.010(5)°, and γ ​= ​90.000(5)°. DNA binding interactions of complex with calf thymus DNA (CT-DNA) has investigated by UV–Vis absorption, ethidium bromide displacement assay, viscometric and cyclic voltammetric titrations, and the results infer an intercalation mode of binding. Complex cleaves effectively plasmid pBR322 DNA, and exhibits remarkable cytotoxic activity against human colon cancer cell line (HCT15).

Formation of flake-like DAAF crystals with tunable size realized on a microfluidic platform for binder-free initiator explosives

Flake-like energetic crystal has a great potential to achieve initiator explosive with high reactivity, low initiation threshold, high safety, and facile post-processing, but it has been limited for 3,3′-diamino-4,4′-azoxyfurazan (DAAF) by the difficulties in controlling crystal morphology. Here reported is a microfluidic preparation of flake-like DAAF crystals (f-DAAF) with tunable size by combined effect of the adding of facet-controlling agent (nigrosin alcohol soluble) and tuning of the external crystallization conditions. The results show that the crystal system of f-DAAF belong to monoclinic system, the (−201) facet is the largest exposed face. The f-DAAF possess high crystallinity, tunable flake aspect ratio from 6.15 to 66.8 and specific surface area from 2.57 to 5.67 m2·g−1. Molecular dynamics simulations were performed to investigate the selective interactions between the two molecules (facet-controlling agent and solvent) and different crystal faces of DAAF in a real experiment environment. Combined with the experimental results, a possible growth mechanism of the flake-like morphology was discussed. It is found that the f-DAAF not only possess lower impact sensitivity itself, but also can reduce the impact sensitivity of other explosives with high impact sensitivity. The electric explosion derived flyer initiation experiments show that the initiation sensitivity of f-DAAF is much lower than that of raw DAAF in micron size, and comparable to that of ultrafine DAAF. This work demonstrates the promising application potential of f-DAAF as high-performance initiator explosives with low initiation threshold and high safety, and also provides an effective way for their preparation.

Synthesis, Crystal Structure, and Optical Properties of a New Quaternary Tin Polychalcogenide K2BaSnSe5

AbstractOne new quaternary tin polychalcogenide K2BaSnSe5 has been synthesized by high temperature solid‐state reaction. It crystallizes in the centrosymmetric space group P21/c of the monoclinic system with cell constants a=11.948(2) Å, b=10.367(2) Å, c=9.2902(19) Å, β=91.33(3)°, and V=1150.4(4) Å3. The compound features an interesting zero‐dimensional structure consisting of SnSe5 units, made up of SnSe4 tetrahedra and [Se2] unit, with K+, Ba2+ cations locating in the interstitial sites for charge‐balance. Diffuse reflectance spectrum indicates semiconducting property with an optical band gap of 1.45 eV. Theoretical calculations demonstrate that the band gap of the title compound is determined by [SnSe5] units, and the title compound has a large birefringence of 0.28 at wavelength 1.06 μm, which implies that K2BaSnSe5 may be an intriguing photoelectronic material.

Microstructure characterization and formability assessment of electron beam welded Nb-10Hf-1Ti (wt.%) refractory alloy sheets

Formability study on welded blanks of Nb-based refractory alloy C-103 (Nb-10Hf-1Ti (wt.%)) has tremendous potential for utilizing smaller sheets for realization of large-size divergent portions of upper-stage liquid engine nozzle of satellite launch vehicles and thrusters of attitude orbital control systems. In this work, vacuum-annealed monolithic C-103 sheets were electron beam welded successfully to obtain defect-free welds and detailed microstructural and mechanical characterizations were investigated. Columnar epitaxial grains were found in fusion zone (FZ) instead of equiaxed grains in base metal (BM). Detailed SEM and HRTEM analyses revealed spherical shape of nano-sized HfO2 precipitates with monoclinic crystal structure in the C-103 sheet. Further, microhardness across the weld cross-section indicated that the FZ had a uniform and maximum hardness of ∼195 HV0.5 due to formation of finer nano-sized HfO2 precipitates with higher number density, followed by a lowering of hardness in a narrow heat-affected zone. A marginal reduction in tensile strength of ∼6% with a considerable decrease in ductility of ∼29% was noticed for the welded sample. However, fracture occurred in the BM region, indicating good weld integrity. Furthermore, formability of the welded blanks was evaluated in terms of limiting dome height (LDH), forming limit diagram, and deep drawn cup depth. The effect of the presence of WZ on the formability of the C-103 sheet was estimated under uniaxial, plane strain, and biaxial tensile strain paths for the first time, and the results were compared with the monolithic sample. It was noted that the failure limit of the welded specimens decreased compared to that of the monolithic sample, resulting in a lower LDH of approximately 69% and 62% when deformed along plane strain and biaxial tensile strain paths, respectively. However, a marginal variation in LDH was observed for the uniaxial strain path. Also, the welded blank had more resistance to material flow into the die cavity due to the harder weld region, resulting in a reduction of deep drawn cup depth by 52% than that of the monolithic blank. The overall results concluded that the presence of the WZ significantly affected the formability of the C-103 sheet, especially in plane strain and biaxial strain paths. However, the fracture was never found to be propagating along the weld line, indicating the ability of the weld to sustain large plastic strains. This study provides insightful information on the formability of electron beam welded C-103 sheets for the successful fabrication of space components.

An experimental insight into a promising novel organic nonlinear optical single crystal Guanidinium 2,4-dichlorobenzoate (G24DCB)

Guanidinium 2,4-dichlorobenzoate (G24DCB), a new chloro substituted benzoic acid based organic single crystal is synthesized, grown and added to the guanidinium family of single crystals. Such G24DCB crystal was obtained by a versatile slow evaporation solution growth technique. The analysis of single crystal X-ray diffraction examined the phase identification and determination of lattice parameters for the synthesized compound. The G24DCB crystal has monoclinic system and adopts space group P21/c. Powder X-ray diffraction explores the studied crystal's crystalline characteristics. The study of Fourier Transform-Infrared (FTIR) spectroscopy examined the necessary vibrational assignments for the formation of the structure of G24DCB. The UV–Visible-NIR analysis entails the determination of the cut-off wavelength of the G24DCB compound from its transmittance spectrum and the computation of other related optical parameter values. Photoluminescence analysis was employed to investigate the studied crystal's emission characteristics. The thermal stability of the G24DCB crystal was examined through thermogravimetric analysis and differential thermal analysis. The laser-induced damage threshold of the crystal was determined using a Nd:YAG laser. The various mechanical attributes exhibited by the synthesized compound were elucidated by microhardness studies and it corresponds to a soft material type. The various third order nonlinear optical characteristics were probed by Z scan study. The positive results of the aforementioned studies suggest the emerging significance possessed by the novel title crystal Guanidinium 2,4-dichlorobenzoate in nonlinear optical applications.

The synthesis, structures and characterizations of (C5H12NO)4Cd3Cl10·2H2O and (C5H12NO)2BiCl6·H5O2 crystals

Two new organic-inorganic hybrid crystals (C5H12NO)4Cd3Cl10·2H2O and (C5H12NO)2BiCl6·H5O2 were synthesized by solution method, and their basic physical properties, including structures, thermal stability analysis, UV–Vis diffuse reflectance absorption spectra and photoluminescent characteristic were characterized. The two crystals both crystallize in same monoclinic crystal system, but different P21/c and C2/c space group for (C5H12NO)4Cd3Cl10·2H2O and (C5H12NO)2BiCl6·H5O2, respectively. Their infrared, Raman and mass spectrometry were measured, with related characteristic peaks were identified. The Raman peaks at 249 and 88 cm−1 are ascribed to Cd-Cl stretching vibration and Cl-Cd-Cl deformation vibration, respectively. The mass spectra analysis confirm the existence of C5H12NO+ cation, [CdCl]+ and Na-(C5H12NO)2BiCl6·H4O2. A phase transition peak that respectively located at 378 and 403 K for (C5H12NO)4Cd3Cl10·2H2O and (C5H12NO)2BiCl6·H5O2 was detected by the synchronous thermal analysis, which is related with the loss of crystalline water in their structures. In addition, the maximum absorption peak at 230 and 240 nm, with corresponding band gap of 3.35 and 3.15 eV were fitted for (C5H12NO)4Cd3Cl10·2H2O and (C5H12NO)2BiCl6·H5O2, respectively. Furthermore, (C5H12NO)4Cd3Cl10·2H2O features a bluish white emission with the peak centering at 496 nm when it was excited at 380 nm by a Xenon lamp. This work extends the catalog of organic-inorganic hybrid metal halides and presents the potential application of (C5H12NO)4Cd3Cl10·2H2O in optical field.

Crystal structure, microwave dielectric properties, and far-infrared spectroscopy of a novel low-dielectric constant tremolite ceramic CaZnGe2O6

The diopside-structured CaZnGe2O6 ceramics were synthesized using the conventional solid-state reaction method in this study, and their crystal structure, microstructural evolution, and microwave dielectric properties were systematically investigated. The XRD and Rietveld refinement analyses confirmed that CaZnGe2O6 crystallizes in the monoclinic crystal system with a C2/c space group. The intrinsic microwave dielectric properties of the ceramics were evaluated using far-infrared spectroscopy. The ceramic structure exhibits high density and microstructural homogeneity after sintering at 1130 °C, resulting in exceptional microwave dielectric properties achieved at this optimal temperature (εr = 8.78 Q×f = 63,782 GHz, τf = −66.4 ppm/°C). These findings highlight the potential application of CaZnGe2O6 ceramics as low-permittivity materials suitable for microwave devices.

Naphthyl-functionalized acetamide derivatives: Promising agents for cholinesterase inhibition and antioxidant therapy in Alzheimer’s disease

This study presents the synthesis and characterization of a series of 13 novel acetamides. These were subjected to Ellman’s assay to determine the efficacy of the AChE and BChE inhibitors. Finally, we report their antioxidant activity as an alternative approach for the search for drugs to treat AD. These studies revealed that compounds 1a–1k and 2l–2m were obtained in moderate yield. Four amides (1h, 1j, 1k, and 2l) were selective for one of the enzymes (BChE); thus, those that inhibited BChE were more active than the positive control (galantamine) and showed better IC50 values (3.30–5.03 µM). The theoretical free binding energies calculated by MM-GBSA indicated that all inhibitors were more stable than rivastigmine, and the inhibition mechanisms involved the entire active site: peripheral anionic site, oxyanion hole, acyl-binding pockets, and catalytic site. We examined the cytotoxicity of compounds 1h, 1j, 1k, and 2l in human dermal cells and found that they did not exhibit any toxic effects under the tested conditions. Additionally, these compounds, which also inhibited BChE, displayed mixed inhibition and did not exhibit hemolytic effects on human erythrocytes. Furthermore, the ABTS and DPPH assays indicated that, although none of the compounds showed activity in the DPPH assay, the EC50 values for radical trapping by the ABTS method showed that compounds 1a, 1d, 1e, and 1g had EC50 values lower than 10 µg/mL, indicating their strong radical scavenging capacity. We also report the crystal structures of compounds 1c, 1d, 1f, and 1g, which are found in monoclinic crystal systems.

Green chemistry approach for the synthesis of CrxCu1-xO nanoparticles: An investigation of the structural and dielectric properties

Chromium (Cr)-doped copper oxide (CrxCu1-xO, x = 0, 0.02, 0.04, 0.06, 0.10) nanoparticles were prepared by a green chemistry approach using Juglans regia fruit extract. The characteristics of pristine and Cr-doped CuO were examined in relation to the concentration of the dopant (2, 4, 6, and 10mol%) using X-ray diffraction (XRD), Fourier Transform Infrared Spectroscopy (FTIR) Scanning electron microscopy (SEM), Energy dispersive analysis (EDX), and UV-Vis. spectroscopy (UV-Vis). According to the XRD results, the synthesized samples exhibited a polycrystalline nature and monoclinic crystal structure. It was discovered that the average grain size varies from 22.4nm to 17.82nm because of the addition of dopants. The optical analysis revealed an increase in the band gap from 1.62 to 3.10eV. We performed the dielectric analysis of pure and Cr-doped CuO nanoparticles and analyzed the behavior of dielectric parameters like dielectric constant, dielectric loss, and ac conductivity with frequency. The dielectric constant and loss exhibit a decreasing trend with frequency whereas ac conductivity demonstrates an increasing trend with frequency and composition.

New Co(II) complexes of 5-nitroorotate with imidazole or N-methylimidazole co-ligands: Crystal and molecular structures, vibrational spectra and antimicrobial activities

Two novel Co(II) complexes of 5-nitroorotate with imidazole (ImH), [Co(5-NO2HOr)(H2O)2(ImH)2] (1) and N-methylimidazole (N-MeIm), [Co(5-NO2HOr)(H2O)2(N-MeIm)2] (2) have been synthesized and characterized by single crystal X-ray diffraction, PXRD, FT-IR and Raman spectroscopy, as well as elemental and thermal analyses. Both complexes crystallize in the monoclinic system (space group P21/c). The cobalt(II) ion is chelated by the 5-nitroorotate dianion through the carboxylate oxygen (O1) and the deprotonated pyrimidine nitrogen (N1) atoms. Two monodentate co-ligands, (ImH) in (1) or (N-MeIm) in (2), and two water molecules in cis conformation complete a distorted octahedral coordination sphere. Strong intermolecular OH···O and NH···O hydrogen bonds as well as weak NO···π and CH···π interactions, promote the crystal cohesion. The Hirshfeld surface analysis has been performed. Detailed assignment of the characteristic bands in the IR and Raman spectra, along with the thermogravimetric studies, have provided further evidence for the nature of bonding in these compounds. Additionally, both complexes have been investigated in vitro for their activity against selected bacteria: Gram-negative (E. coli ATCC 11229, P. aeruginosa ATCC 27853), Gram-positive (S. aureus ATCC 6538), and yeast (C. albicans ATCC 10231) under aerobic conditions. Moreover, their activity against bacteria that can constitute pathogens (E. coli ATCC 11229) or the probiotic strain (L. rhamnosus GG) has been tested under anaerobic conditions.

Integrating schiff base ligands with diorganotin(IV) metal: Crystallographic insights and biological potency against malaria and oxidative stress

Amidst the ongoing search for potent antimalarial agents, this research focuses on synthesizing and analyzing diorganotin(IV) complexes (3–10) with Schiff base ligands (1–2) derived from 2-amino-4‑tert-butylphenol and salicylaldehyde derivatives, revealing compelling medicinal applications. Comprehensive structural characterization of these compounds was conducted using a suite of analytical techniques, including FT-IR, NMR (1H, 13C and 119Sn), SEM-EDAX, TGA and mass spectrometry. These analyses unequivocally confirmed that the ligands coordinate to the diorganotin(IV) ion via oxygen and nitrogen donor sites in an iminol configuration, indicating a pentacoordinated stereochemistry. Furthermore, to confirm the complexes structural characteristics, SC-XRD was performed on the complex 7 [Me₂SnL2] which indicated that the compound crystallizes in a monoclinic system with distorted square pyramidal stereochemistry. Biological evaluations states that the complexes have superior biological activities compared to their respective ligands with the order of activity being: Ph2SnL1–2>Bu2SnL1−2>Et2SnL1−2>Me2SnL1−2. Complexes (6, 10) showed significant antimalarial and antioxidant efficacy, with IC50 values of 0.99 ± 0.18 - 1.69 ± 0.15 µM and 2.36 ± 0.05 - 3.16 ± 0.02 µM, respectively, comparable to standard therapeutic agents. ADMET lab 2.0 evaluation confirmed their adherence to Lipinski's Rule of Five and strong pharmacokinetic properties, including oral bioavailability, permeability and clearance, similar to standard drugs.

Single crystal structure features, optimization of ultrasonic conditions, density functional theory studies, and antibacterial activity of a new organic compound

The synthesis of a novel water-soluble organic compound, N’-acetyl-4-nitrobenzohydrazide, was successfully achieved using hydrothermal and sonochemical methods. The resulting products, denoted as 1 and 2, were obtained as single crystals and powder, respectively. Characterization of the crystals through single-crystal X-ray diffraction (SC-XRD) indicated a monoclinic system with space group -P 2yn. Elemental analysis (CHN), energy-dispersive X-ray spectrometer (EDS), Fourier transform infrared spectroscopy (FT-IR), thermal analysis (TGA/DTA), and powder X-ray diffraction pattern (PXRD), were utilized to analyze the molecular structure of 1 and 2, confirming their identical nature. Furthermore, scanning electron microscopy (SEM) was employed to examine the surface morphology of compounds 1 and 2, revealing distinct morphological features and varying particle dimensions. The impact of time, temperature, and ultrasonic energy was examined to optimize the morphology and particle size of compound 2. A density functional theory (DFT) study was performed to find the role of intramolecular hydrogen bond (IHB) interactions on the capability of the different tautomers of newly synthesized organic compounds. Various properties such as total energies of tautomers, energies of the most important molecular orbitals, electronegativity, thermodynamic functions, molecular electrostatic potential (MEP) maps, electron charge densities, and aromaticity were computed. The antimicrobial activity of 1, and 2 have been evaluated against one Gram-positive (Staphylococcus aureus, ATCC 25923) and one Gram-negative (Escherichia coli, ATCC 25922) using the disc diffusion method. The analysis of the inhibition zones revealed that 2 exhibit enhanced antibacterial efficacy compared to 1. This observation suggests that particle size reduction may contribute to increased antibacterial activity, potentially due to enhanced interaction with bacterial targets.

Prediction of crystal structure, phase group, and stability of 2D materials through data science coupled with DFT

Two-dimensional materials offer unique mechanical strength, electrical conductivity, and tunable electronic properties, driving advancements in electronics, energy storage, and catalysis. The crystal structure of the materials is fundamental to several properties. In this study, we employ solely the elemental features to construct a random forest classification model achieving an 82.56% accuracy in predicting the crystal structure of the compounds. Additionally, one vs rest binary classifiers are developed for each crystal structure within our 2D materials dataset, with accuracies ranging from 86% to 99%, enhancing their practical utility. Features based on stoichiometric norms have been found to play a major role in the prediction because of the fact that certain crystal structures are associated with more balanced compositions, leading to lower norm values, while others with imbalances have higher norm values. It has also been observed that material compositions with an overall higher amount of p valence electrons tend to show monoclinic, orthorhombic and triclinic crystal structures. Moreover, in compounds with a lower total electronegativity of the constituent elements, the occurrence of trigonal and tetragonal systems has been found to be more probable. In a similar fashion, hexagonal crystal systems have been more often found in compounds where the sum of Van Der Waals radius of the constituent atoms is lower. To validate our model, Crystal structure AnaLYsis by Particle Swarm Optimization (CALYPSO) method, and Density Functional Theory (DFT) are utilized to predict the crystal structure, phase group, and stability of a 2D material.

A novel LiMg2P3O10 microwave dielectric ceramic for ultra-wideband dielectric resonant antenna applications

In pursuit of the objective of implementing fifth-generation communication technology, a LiMg2P3O10 microwave dielectric ceramic was developed in this study, and an ultra-wideband dielectric resonant antenna was fabricated. Rietveld refinement confirmed that the monoclinic crystal structure of LiMg2P3O10 ceramics is constituted of MgO6 octahedral chains and shared angle PO4 tetrahedra. The impact of chemical bond characteristics on properties was explored through P-V-L theory. The primary contributions to the intrinsic properties were investigated through infrared spectroscopy. The LiMg2P3O10 ceramics sintered at 830 °C were found to have the best microwave dielectric properties (εr = 6.16, Q × f = 33,573 GHz (at 15.538 GHz), and τf = −35.6 ppm/°C). A novel ultra-wideband dielectric resonant antenna with 53.7 % relative bandwidth, 6.53 dBi maximum gain and 81.7 % radiation efficiency was designed and fabricated. Its wide ultra-wideband characteristics makes it suitable for signal transmission in modern wireless communication systems.