Surface Analysis Research Articles

Design, synthesis, characterization, theoretical calculations, molecular docking studies, and biological evaluation of new Fe(II) and Cu(II) complexes of 2-acetylpyridine derivative sulfonyl hydrazone Schiff base

Sulfonylhydrazones and their metal complexes are known to have potential biological activity. In this study, new Fe(II) (1) and Cu(II) (2) complexes of the 2-acetylpyridine derivative sulfonyl hydrazone (LH) were prepared. The new metal complexes were characterized by elemental analysis, IR spectroscopy, UV spectroscopy, and magnetic moment measurements. The molecular structure of (2) was elucidated by X-ray diffraction analysis, and the crystal package was obtained in three-dimensional space. To support the intermolecular interactions obtained from the X-ray diffraction results, Hirshfeld surface analysis and two-dimensional fingerprint maps of (2) were generated. The optimized molecular structures, total energies, molecular orbital energy values, molecular electrostatic potential maps, percentage distributions of the atomic orbitals to the molecular orbital energy levels, and global reactivity parameters of LH, 1, and 2 are obtained by using DFT/B3LYP/6–311G(d, p) for LH and DFT/B3LYP/LanL2DZ for 1 and 2 is 1:2. Elemental analysis showed that the stoichiometric metal/ligand ratio for 1 and 2. All data indicate that the ligand coordinates with the metal atoms via pyridine imine /nitrogens and sulfonyl oxygen. The well-diffusion approach was also used to test the antibacterial properties of the ligand and complexes against harmful microbes. The compounds were tested for DNA cleavage using agarose gel electrophoresis. Complex 1 was found to be effective on the plasmid DNA of pBR322. Finally, molecular docking studies of LH, 1, and 2 with A-DNA (PDB ID:3V9D), and B-DNA (PDB ID:1BNA) were presented to compare the experimental and theoretical results.

S@FeS2 Core-Shell Cathode Nanomaterial for Preventing Polysulfides Shuttling and Forming Solid Electrolyte Interphase in High-Rate Li-S Batteries.

Lithium-sulfur (Li-S) battery is a potential next-generation energy storage technology over lithium-ion batteries for high capacity, cost-effective, and environmentally friendly solutions. However, several issues including polysulfides shuttle, low conductivity and limited rate-capability have hampered its practical application. Herein, a new class of cathode active material with perfect core-shell structure is reported, in which sulfur is fully encapsulated by conductivity-enhancing FeS2 (named as S@FeS2), for high-rate application. Surface-stabilized S@FeS2 cathode exhibits a stable cycling performance under 2 - 20 times higher rates (1-2 C, charged in 30-60min) than standard rates (e.g., 0.1-0.5C, charged in 2-10h), without polysulfides shuttle event. Surface analysis results reveal the unprecedented formation of a stable solid electrolyte interphase (SEI) layer on S@FeS2 cathode, which is distinguished from other sulfur-based cathodes that are not able to form the SEI layer. The data suggest that the prevention of polysulfides shuttling is owing to the surface protection effect of FeS2 shell and the SEI layer formation overlying core-shell S@FeS2. This unique and potential material concept proposed in the present study will give insight into designing a prospective fast charging Li-S battery.

Numerical Simulation on Lubrication and Experiment Study on Tribology Improvement of Slipper Pair at Low speeds

A mixed lubrication model for the slipper pair of an electric piston pump is proposed to solve problems such as inadequate lubrication, extreme friction, and wear at near-zero and low speeds. The lubrication characteristics of the slipper pair were numerically calculated and simulated, and the frictional characteristics in the low-speed range were analyzed. A self-lubricating and anti-wear slipper pair was developed to mitigate severe friction and wear at near-zero and low speeds. To improve the tribological properties of slippers, various concentrations of molybdenum disulfide (MoS2) powder mixed with epoxy resin (EP) were used as self-lubricating materials. The content of MoS2 ranged from 1 and 20 wt%. The optimal content of MoS2 was obtained by conducting frictional tests on the slipper pair samples as well as material examination and analysis of the slipper sample surfaces before and after the surface characterization tests. The lubrication mechanisms of the self-lubricating and antiwear slippers were determined. The EP/MoS2 composite lubricating materials exhibited excellent self-lubricating and anti-wear properties, providing a new direction for the optimized design of slipper pairs and other important friction pairs in piston pumps and promising research prospects.

Brazilian bentonite/MgO composites for adsorption of cationic and anionic dyes.

Industrial effluents, especially those containing dyes, have become the main cause of contamination of water resources. In this context, Brazilian bentonite/MgO composites, with excellent adsorptive properties, were prepared and investigated for their effectiveness in removing cationic and anionic dyes from aqueous solutions. The new adsorbents were obtained using Brazilian bentonites and MgO using the mechanochemical method followed by heat treatment (at 700°C for 4h). Different characterization techniques were used for the chemical, mineralogical, thermal, surface, and morphological analysis of the raw clays and the composites. The experimental adsorption isotherms were quantified under different conditions of initial concentration, contact time, pH, adsorbent dosage, and temperature variation to interpret the adsorption mechanism of the crystal violet (CV) and Congo red (CR) dyes. The modeling results were obtained from the empirical Sips equation and Pseudo Second Order (PSO) kinetics, indicating that the adsorption of molecules is a heterogeneous phenomenon that occurs in a monolayer on the surface (ns > 1), with the adsorption rate determined by chemisorption. The composites showed the best removal efficiency performance compared to the raw bentonites, with an increase of 12% for the CV dye and 46% for the CR dye. In addition, the qmax values obtained were 423.02mg/g and 479.86mg/g (AM01). This research underscores the potential of Brazilian bentonite/MgO composites as a promising solution for the removal of cationic and anionic dyes from water, offering hope for future applications in the field of environmental engineering and materials science.

In situ photoemission spectroscopies to reveal surface transfer doping on hydrogenated milled nanodiamonds.

Nanodiamonds (ND) exhibit exceptional chemical, electronic, thermal, and optical properties, making them valuable for applications in nanomedicine, energy, quantum technologies, advanced lubricants, and polymer composites. Surface analysis techniques such as X-ray photoemission spectroscopy (XPS), ultraviolet photoemission spectroscopy (UPS) and reflection electron energy loss spectroscopy (REELS) are critical for understanding the surface properties of nanomaterials, including nanodiamonds. This study investigates hydrogenated milled nanodiamonds (H-MND) by integrating UPS and XPS measurements with REELS. Through in situ annealing within an ultra-high vacuum (UHV) chamber, we examine the impact of surface termination on surface conductivity, focusing on the role of adsorbates. Our findings reveal that a surface transfer doping mechanism, akin to that observed in bulk diamond, governs a pseudo p-type conductivity in H-MND. The conductivity dependence on ambient exposure, water, and subsequent annealing demonstrates its reversibility. The study also discusses the nature of electron acceptors and the influence of ND facets on conductivity.

How Empowerment Congruence Impacts Performance in Cross-Functional Project Teams: A Polynomial Regression Analysis

This study deduces the empowerment alignment in project governance through examining the roles of (in)congruence between empowering leadership and psychological empowerment in informal leadership emergence, creativity, and performance outcomes. Using the data from 210 members from 69 cross-functional project teams, the results of polynomial regression and response surface analyses indicate that the high congruence between empowering leadership and perceived empowerment enhances informal leadership emergence, then promotes creativity to facilitate performance outcomes eventually. Informal leadership emerged under the insufficient empowerment condition with higher psychological empowerment rather than the excessive empowerment condition with higher empowering leadership. The study added to the project governance body of knowledge by confirming the promoting mechanism for project performance from the congruence perspective of leader-given and subordinate-perceived empowerment.

Machine learning approaches for improving atomic force microscopy instrumentation and data analytics

Atomic force microscopy (AFM) is a part of the scanning probe microscopy family. It provides a platform for high-resolution topographical imaging, surface analysis as well as nanomechanical property mapping for stiff and soft samples (live cells, proteins, and other biomolecules). AFM is also crucial for measuring single-molecule interaction forces and important parameters of binding dynamics for receptor-ligand interactions or protein-protein interactions on live cells. However, performing AFM measurements and the associated data analytics are tedious, laborious experimental procedures requiring specific skill sets and continuous user supervision. Significant progress has been made recently in artificial intelligence (AI) and deep learning (DL), extending into microscopy. In this review, we summarize how researchers have implemented machine learning approaches so far to improve the performance of atomic force microscopy (AFM), make AFM data analytics faster, and make data measurement procedures high-throughput. We also shed some light on the different application areas of AFM that have significantly benefited from applications of machine learning frameworks and discuss the scope and future possibilities of these crucial approaches.

Influence of tool wear on geometric surface modeling for TC4 titanium alloy milling

Addressing the insufficient accuracy of milling surface roughness prediction model, the formation causes of different roughness were analyzed, and a surface roughness prediction model which takes tool wear into account was established based on an improved Z-MAP algorithm. Combining tool geometry and tool wear morphology, a mathematical model of surface profile was built; And the motion trajectory equations of the milling cutter teeth were established via machining kinematics. The servo rectangular encirclement and Newton iterative method were adopted to improve the Z-MAP algorithm. Combining the Z-MAP algorithm with the insert motion trajectory equations, the values at different height coordinates of the workpiece grid nodes were obtained, allowing numerical simulation of workpiece surface geometry and analysis of the effect of cutting trajectory overlap on the machined surface morphology. TC4 titanium alloy milling experiment was conducted to validate the simulation model. The simulated surface roughness Sa exhibited significant deviation from experimental values before tool wear, with a maximum error of 53.08 %. Nevertheless, the simulated values of Sa were closer to experimental values after tool wear, with a maximum error of 15.45 % and a minimum of only 3.07 %. Additionally, the predicted results for the bearing length ratio Rmr(c) were consistent with experimental values. The mathematical model for surface roughness taking tool wear into account effectively predicted the shape profile and surface roughness of the machined surface, providing theoretical guidance and technical support for practical production.

Synthesis, non-spherical structure refinement and Hirshfeld surface analysis of racemic 2,2′-diisobutoxy-1,1′-binaphthalene

In the racemic title compound, C28H30O2, the naphthyl ring systems subtend a dihedral angle of 68.59 (1)° and the molecular conformation is consolidated by a pair of intramolecular C—H...π contacts. The crystal packing features a weak C—H...π contact and van der Waals forces. A Hirshfeld surface analysis of the crystal structure reveals that the most significant contributions are from H...H (73.2%) and C...H/H...C (21.2%) contacts.

Effects of Barrel Temperature, Screw Speed and Feed Moisture Content on the Organoleptic Properties of Aerial Yam-Soybean Flour Extruded Snacks

The effects of barrel temperature, screw speed and feed moisture content, as extrusion process parameters, on the organoleptic properties of aerial yam-soybean flour extruded snacks were investigated, using Response Surface Analysis. The extruded snacks were produced using a Laboratory scale single-screw food extruder. Results of the determination of organoleptic properties of the extruded snacks showed that: texture; taste; colour; and aroma ranged from 4.38 to 6.02; 4.68 to 6.78; 4.58 to 6.97; and 4.45 to 7.00, respectively. Response surface Analysis indicated that barrel temperature and screw speed had significant effect (p < 0.05) on texture, while feed moisture had no significant effect (p > 0.05) on the texture of the snacks. All the extrusion parameters had significant effect (p < 0.05) on the taste of the snacks. Barrel temperature and feed moisture had significant effect (p < 0.05) on colour, while screw speed showed non-significant effect (p > 0.05) on the colour of the snacks. Barrel temperature had significant effect (p < 0.05) on aroma, while screw speed and feed moisture had no significant effect (p > 0.05) on the aroma of the snacks. The results obtained for the organoleptic properties of the snacks can attest to the fact that it is possible to obtain expanded or ready-to-eat (RTE) products from aerial yam-soybean flour blends by extrusion processing technology, that possess desirable organoleptic properties.

Single-colony MALDI mass spectrometry imaging reveals spatial differences in metabolite abundance between natural and cultured Trichodesmium morphotypes.

Trichodesmium, a globally significant N2-fixing marine cyanobacterium, forms extensive surface blooms in nutrient-poor ocean regions. These blooms consist of a dynamic assemblage of Trichodesmium species that form distinct colony morphotypes and are inhabited by diverse microorganisms. Trichodesmium colony morphotypes vary in ecological niche, nutrient uptake, and organic molecule release, differentially impacting ocean carbon and nitrogen biogeochemical cycles. Here, we assessed the poorly studied spatial abundance of metabolites within and between three morphologically distinct Trichodesmium colonies collected from the Red Sea. We also compared these results with two morphotypes of the cultivable Trichodesmium strain IMS101. Using matrix-assisted laser desorption/ionization (MALDI) mass spectrometry imaging (MSI) coupled with liquid extraction surface analysis (LESA) tandem mass spectrometry (MS2), we identified and localized a wide range of small metabolites associated with single-colony Trichodesmium morphotypes. Our untargeted MALDI-MSI approach revealed 80 unique features (metabolites) shared between Trichodesmium morphotypes. Discrimination analysis showed spatial variations in 57 shared metabolites, accounting for 62% of the observed variation between morphotypes. The greatest variations in metabolite abundance were observed between the cultured morphotypes compared to the natural colony morphotypes, suggesting substantial differences in metabolite production between the cultivable strain IMS101 and the naturally occurring colony morphotypes that the cultivable strain is meant to represent. This study highlights the variations in metabolite abundance between natural and cultured Trichodesmium morphotypes and provides valuable insights into metabolites common to morphologically distinct Trichodesmium colonies, offering a foundation for future targeted metabolomic investigations.IMPORTANCEThis work demonstrates that the application of spatial mass spectrometry imaging at single-colony resolution can successfully resolve metabolite differences between natural and cultured Trichodesmium morphotypes, shedding light on their distinct biochemical profiles. Understanding the morphological differences between Trichodesmium colonies is crucial because they impact nutrient uptake, organic molecule production, and carbon and nitrogen export, and subsequently influence ocean biogeochemical cycles. As such, our study serves as an important initial assessment of metabolite differences between distinct Trichodesmium colony types, identifying features that can serve as ideal candidates for future targeted metabolomic studies.

Influence of infill pattern and layer height on surface characteristics and fatigue behavior of FFF‐printed PEEK

AbstractPolyEther Ether Ketone (PEEK) is a leading thermoplastic biomaterial renowned for its exceptional overall properties and suitability for processing via Fused Filament Fabrication (FFF) Additive Manufacturing (AM). Despite its widespread use in industries, its fatigue behavior remains a critically underexplored aspect. This study aims to investigate the fatigue behavior of FFF‐produced PEEK, considering variations in infill pattern (triangular or rectilinear) and layer height (0.15 mm or 0.25 mm). Fatigue tests revealed a significant influence of the infill pattern on fatigue behavior, with the rectilinear pattern outperforming the triangular one. Layer height had a negligible effect when paired with rectilinear infill. Specimens with rectilinear patterns exhibited superior fatigue performance, achieving infinite fatigue life at maximum applied stress around 70% of ultimate tensile stress. Surface roughness assessment and fracture surface analysis at scanning electron microscope enhanced the interpretation of the results. This pioneering study lays the groundwork for future research in design for AM.

A sulfur-containing Cd(II) coordination polymer assembled from 4-(4-pyridinyl)thiazole-2-thiol: synthesis, crystal structure, properties, and Hirshfeld surface analysis

The 4-(4-pyridinyl)thiazole-2-thiol (HPTT) molecule with biological activities is a sulfur-containing organic ligand. Here, one new sulfur-containing coordination polymer based on HPTT and potassium thiocyanate (KSCN), namely, {[Cd(PTT)(HPTT)(SCN)}n, has been synthesized and characterized by physicochemical methods. The single-crystal X-ray diffraction analyses reveal the compound crystallizes in a monoclinic P21/n space group and features a one-dimensional line structure. The crystal structure is stabilized through intramolecular C–H···N and C–H···S hydrogen bonds and intermolecular N–H···N, C–H···π, and π⋯π interactions, generating a two-dimensional supramolecular layer structure. The interactions are also analyzed using Hirshfeld surface analysis. Moreover, the compound shows a relatively thermal stability and solid-state photoluminescence at room temperature. One new sulfur-containing coordination polymer based on 4-(4-pyridinyl)thiazole-2-thiol and potassium thiocyanate has been synthesized and characterized. The single-crystal X-ray diffraction analyses reveal the compound crystallizes in a monoclinic P21/n space group and features a one-dimensional line structure. The crystal structure is stabilized by hydrogen bonds and π⋅⋅⋅π stacking interactions, generating a two-dimensional supramolecular layer structure. The interactions are also analyzed using Hirshfeld surface analysis.

Crystal structure and Hirshfeld surface analysis of trichlorido(1,10-phenanthroline-κ2 N,N′)phenyltin(IV)

The title compound, [Sn(C6H5)Cl3(C12H8N2)], which was obtained by the reaction between 1,10-phenanthroline and phenyltin trichloride in methanol, exhibits intramolecular hydrogen-bonding interactions involving the chlorine and hydrogen atoms. Crystal cohesion is ensured by intermolecular C—H...Cl hydrogen bonds, as well as Y—X...π and π-stacking interactions involving three different aromatic rings with centroid–centroid distances of 3.6605 (13), 3.9327 (14) and 3.6938 (12) Å]. Hirshfeld surface analysis and the associated two-dimensional fingerprint plots reveal significant contributions from H...H (30.7%), Cl...H/H...Cl (32.4%), and C...H/H...C (24.0%) contacts to the crystal packing while the C...C (6.2%), C...Cl/Cl...C (4.1%), and N...H/H...N (1.7%) interactions make smaller contributions.

8-Hydroxyquinolinium trichlorido(pyridine-2,6-dicarboxylic acid-κ3 O,N,O′)copper(II) dihydrate

The title compound, (C9H8NO)[CuCl3(C7H5NO4)]·2H2O, was prepared by reacting CuII acetate dihydrate, solid 8-hydroxyquinoline (8-HQ), and solid pyridine-2,6-dicarboxylic acid (H2pydc), in a 1:1:1 molar ratio, in an aqueous solution of dilute hydrochloric acid. The CuII atom exhibits a distorted CuO2NCl3 octahedral geometry, coordinating two oxygen atoms and one nitrogen atom from the tridentate H2pydc ligand and three chloride atoms; the nitrogen atom and one chloride atom occupy the axial positions with Cu—N and Cu—Cl bond lengths of 2.011 (2) Å and 2.2067 (9) Å, respectively. In the equatorial plane, the oxygen and chloride atoms are arranged in a cis configuration, with Cu—O bond lengths of 2.366 (2) and 2.424 (2) Å, and Cu—Cl bond lengths of 2.4190 (10) and 2.3688 (11) Å. The asymmetric unit contains 8-HQ+ as a counter-ion and two uncoordinated water molecules. The crystal structure features strong O—H...O and O—H...Cl hydrogen bonds as well as weak interactions including C—H...O, C—H...Cl, Cu—Cl...π, and π–π, which result in a three-dimensional network. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing involving the main residues are from H...Cl/Cl...H interactions, contributing 40.3% for the anion. Weak H...H contacts contribute 13.2% for the cation and 28.6% for the anion.

Experimental study on the residual strength of butt adhesive joints subjected to systematic creep damage

AbstractUsing adhesively bonded joints is an effective strategy for achieving lightweight designs. However, understanding the long‐term performance of these bonded joints remains a critical concern. Creep is a time‐dependent phenomenon induced by sustained mechanical loads, which can lead to viscous strain in adhesive materials. This strain has the potential to cause cracking in bonded structures over time. This study aims to investigate the creep and post‐creep behaviors of adhesively bonded aluminum joints, focusing on two crucial parameters: creep load level and creep duration. Butt adhesive joint (BAJ) specimens were fabricated and exposed to varying creep loads and times. Subsequently, quasi‐static tensile tests were conducted to assess the residual mechanical properties. The results indicated that higher creep loads resulted in increased creep deformations at constant creep durations. Furthermore, a downward trend was observed in the residual tensile mechanical properties of BAJ specimens following creep. Specifically, higher creep load levels and longer times led to more pronounced reductions in joint strength, strain, and stiffness. These reductions in joint mechanical properties were corroborated through joint fracture surface analysis. Additionally, mathematical models were developed using response surface methodology (RSM) to predict the experimental joint residual mechanical properties under different creep loads and times.Highlights Investigation of creep and post‐creep behaviors in adhesive joints. Higher creep load levels result in greater joint permanent deformations. Impact of higher creep load levels and durations on joint failure strength. Decreasing in the joint deformability and stiffness after creep.

High-quality GaN thin film deposition at low temperature by ECR plasma-assisted sputter deposition method and its dependence of sapphire substrate misorientation angle

Gallium nitride (GaN) thin films were deposited by electron cyclotron resonance (ECR) plasma-assisted sputtering, which combines GaN-magnetron sputtering with argon and nitrogen plasma assistance using an ECR high-density plasma. GaN films on the misorientation-angle-0.0° (just) sapphire substrate showed very good crystallinity with a GaN(0002) rocking curve (XRC) full width at half maximum (FWHM) of 0.042° and epitaxial growth confirmed by φ-scan measurements at a low heating temperature of 350 °C. However, the GaN thin film had a rough surface with circular grains about 100 nm in diameter and a surface root-mean-square height (Sq) of 1.21 nm. Therefore, the misorientation angle of the sapphire substrate was varied from 0.2° to 10.0°. As a result, the grains observed on the just substrate disappeared at 0.5°. The film had Sq: 0.33 nm, and the FWHM of the XRC of GaN(0002) was 0.066°, indicating improved surface flatness while maintaining crystallinity. This is considered to be due to the step flow, which promotes ECR plasma-assisted diffusion on the terrace even at the low temperature of 350 °C. The polarity of the GaN thin film was analyzed by time-of-flight atomic scattering surface analysis and found to be N-polar on all substrates.

Cross‐protection of AIT‐induced antibodies to related allergens requires a high degree of structural identity

AbstractBackgroundIn contrast to sublingual immunotherapy (SLIT) with recombinant Mal d 1 (rMal d 1‐SLIT), SLIT with rBet v 1 (rBet v 1‐SLIT) induced Mal d 1‐cross‐reactive antibodies without IgE‐blocking activity. To elucidate whether the development of cross‐protective IgG responses depends on the degree of molecular identity of allergens we compared the cross‐reactivity, cross‐blocking activity, and affinity of SLIT‐induced antibodies with allergens of varying amino acid sequence identities to Bet v 1 and Mal d 1, namely Cor a 1.04 (hazelnut), Pru av 1 (cherry), and Dau c 1 (carrot).MethodsAllergen‐specific antibodies were quantified by ELISA. IgE blocking was analyzed by inhibition of allergen‐induced basophil activation and IgE‐facilitated allergen‐presentation to T cells. The affinity of SLIT‐induced antibodies was studied by acidic dissociation ELISA and competition ELISA. Identical surface areas on allergens were predicted using an in‐house designed script based on structural alignments.ResultsrBet v 1‐SLIT‐induced IgG antibodies cross‐reacted with all allergens except Dau c 1. rMal d 1‐SLIT‐induced antibodies predominantly cross‐reacted with Pru av 1 and displayed significantly higher IgE blocking to Pru av 1 than rBet v 1‐SLIT‐induced antibodies. rMal d 1‐SLIT‐induced IgG1 showed higher affinity to Mal d 1 and Pru av 1. Surface analysis revealed 84% identical area on Mal d 1 and Pru av 1. Furthermore, we identified two surface areas potentially containing epitopes present on these allergens and absent on Bet v 1.ConclusionIn summary, our findings suggest that a relatively high threshold of similarity is required to establish effective cross‐blocking antibodies to related allergens. Apparently, the structural identity between Bet v 1 and Mal d 1 is below this threshold. Therefore, this study may explain why immunotherapy with birch pollen allergen often fails to reduce birch pollen‐related apple allergy.

Molecular Transformations for Direct Synthesis of Thorium Dioxide Films

New Th(IV) complexes with high volatility were synthesized and applied as molecular single‐source precursors for chemical vapor deposition (CVD) of ThO2 thin films. The change in the steric profile of alkoxide ligands and concomitant reduction in the molecular weight of [Th(L)2(OR)2] (1‐OR, R = iso‐propyl (1‐OiPr) or tert‐butyl (1‐OtBu), L = N‐(4,4,4‐trifluorobut‐1‐ene‐3‐one)‐methoxyethylamide)) had a profound effect on the vapor pressure (at 10‐5 mbar) evident in the drop in sublimation temperature to 100 °C for the iso‐propoxide derivative against 130 °C observed for the tert‐(1‐OtBu). Hirshfeld surface analysis of both complexes showed different degrees of intermolecular H⋅⋅⋅F interactions responsible for the observed differences in the volatilities of the two complexes. Both mixed‐ligand compounds (1‐OiPr, 1‐OtBu) were applied in the CVD process to deposit thorium oxide thin films without any carrier or reactive gas that verified their suitability as single‐source precursors to ThO2 coatings. Thin films of ThO2 were grown at 500 °C and 600 °C on Si/SiO2 substrates, which showed presence of C, N, and F presumably originating from the incorporation of ligand fragments in the growing CVD deposits. Subsequent calcination of CVD‐grown ThO2 films at 800 °C in air led to phase pure ThO2 coatings with uniform morphology.

Anticancer activity, DFT calculation, ADMET study and molecular docking of synthetic Chalcone (2E)-1-(4-Aminophenyl)-3-(3,4,5-trimethoxyphenyl)-2- propen-1-one in breast cancer cell line (MCF-7)

The (2E)-1-(4-Aminophenyl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one was prepared by the reaction between 4-aminoacetophenone and 3,4,5, trimethoxy benzaldehyde in ethanolic NaOH. Then in vitro anticancer activity was evaluated against the MCF-7 breast cell line. The molecular properties like bond length, bond angle, molecular electrostatic potential surface (MEPs), Mullikan charge, HOMO-LUMO, and NBO analysis data obtained by DFT/B3LYP method using 6- 31+G(d,p) basis set to get electronic states and molecular parameters of the title molecule. Because of their advantageous pharmacokinetic properties, the synthesized compound was shown to have moderate anticancer activity and could advance to a higher level of the drug development process. Molecular docking studies were utilized to foresee the binding interactions of the title compound with the EGFR tyrosine kinase domain (PDB ID: 1M17). In silico ADME study is also performed to predict the pharmacokinetic profile which expressed good oral drug-like behavior.