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Industrial dye effluent causes significant risks to the environment. The present study was focused on photocatalytic degradation of the dye Direct Red 28 using a ternary composite of graphitic carbon nitride, TiO2, and polyorthoanisidine (g-C3N4/TiO2/ POA), prepared by in-situ oxidative polymerization o-anisidine. The synthesized composite g-C3N4/TiO2/POA properties were characterized using different analytical techniques. X-ray diffraction (XRD) results revealed the prominent pattern of TiO2 and g-C3N4 in the composite peak at 2θ° while Fourier transform infrared (FTIR) results provided the confirmation peaks for g-C3N4/TiO2/POA and POA at 1,110 cm-1 and 1,084 cm-1 for C-O-C ether. Scanning electron microscopy (SEM) demonstrated an increase in the average size of the composite up to 428 nm. The energy-dispersive X-ray spectroscopy (EDX) spectrum provided the weight percentages of the C, O, and Ti in the composite were 8.5%, 45.69%, and 45.81%, respectively. The photocatalytic degradation of Direct Red 28 dye under UV irradiation using a composite showed that 86% Direct Red 28 dye was degraded by a 30 mg/L dose of g-C3N4/TiO2/POA in 240 min at pH 2. After four consecutive cycles, the utilized composite showed 79% degradation of Direct Red 28, demonstrating the stability and effectiveness of the g-C3N4/TiO2/POA photocatalyst. The high reusability and efficiency of the g-C3N4/TiO2/POA composite are due to increased light absorption range and reduced e-/h+ recombination rate in the presence of g-C3N4 and POA. [ABSTRACT FROM AUTHOR]

The urease enzyme is recognized as a valuable therapeutic agent for treating the virulent Helicobacter pylori bacterium because of its pivotal role in aiding the colonization and growth of the bacterium within the gastric mucosa. In order to control the harmful consequences of bacterial infections, urease inhibition presents itself as a promising and effective approach. The current research aimed to synthesize pyridylpiperazine-based carbodithioate derivatives 5a-5n and 7a-7n that could serve as potential drug candidates for preventing bacterial infections through urease inhibition. The synthesized carbodithioate derivatives 5a-5n and 7a-7n were explored to assess their ability to inhibit the urease enzyme after their structural explication by gas chromatography-mass spectrometry (GC-MS). In the in vitro evaluation with thiourea as a standard drug, it was observed that all the synthesized compounds exhibited significant inhibitory activity compared to the reference drug. Among the compounds tested, 5j (bearing an o-tolyl moiety) emerged as the most effective inhibitor, displaying strong urease inhibition with an IC50 value of 5.16 ± 2.68 pM. This IC50 value is notably lower than that of thiourea (23 ± 0.03 pM), indicating the significantly most potent potential of inhibition. In molecular docking of 5j within the active site of urease, numerous noteworthy interactions were identified. [ABSTRACT FROM AUTHOR]

New PVC/ABS and CoCl2 composites with various concentrations of cobalt chloride (≤10 wt. %) were synthesized by solution casting techniques and investigated by spectro-chemical, morphological and thermal mode of characterization. The FT-IR, XRD and SEM analyses proved the smooth distribution and uniformity of the constituents of the composite materials. Thermal behavior showed that the addition of CoCl2 to the PVC/ABS blends enhanced the thermal stability and improved mechanical properties of composites due to crosslinking between PVC/ABS blend and CoCl2. Thus based on their remarkable morphology, thermomechanical stability and promising bioactivities, the synthesized composites could be applied for high performance polymeric materials in the field of biomedics and electronics.

Halloysite nanotubes (HNTs) reinforced epoxy composites with improved mechanical properties were prepared. The prepared HNTs reinforced epoxy composites demonstrated improved mechanical properties especially the fracture toughness and flexural strength. The flexural modulus of nanocomposite with 6% mHNTs loading was 11.8% higher than that of neat epoxy resin. In addition, the nanocomposites showed improved dimensional stability. The prepared halloysite reinforced epoxy composites were characterized by thermal gravimetric analysis (TGA). The improved properties are attributed to the unique characteristics of HNTs, uniform dispersion of reinforcement and interfacial coupling.

A simple, rapid and sensitive spectrophotometric method for the assay of clomipramine--HCl is described. It has been found that clomipramine--HCl reacts with ammonium molybdate in acetic medium to give blue color product exhibiting maximum absorbance at 712 nm. The reaction is selective for clomipramine--HCl with 1 ng/mL as visual limit of detection. It provides a basis for a sensitive spectrophotometric method for the determination of clomipramine--HCl. The method obeys Beer's Law from 0.001 to 0.250 mg/mL. The standard deviation does not exceed 0.005 mg/mL. The method has been successfully applied to the determination of clomipramine--HCl in pure form and pharmaceutical preparations. The quantitative assessment of tolerable amounts of possible interferants was also studied. The results are reproduced within ±1% and are in good agreement with those obtained by the standard procedure. Keywords: clomipramine--HCl, spectrophotometric analysis DOI: 10.1134/S1061934814060136, Clomipramine hydrochloride is the generic name of 3-chloro-10,11-dihydro-N,N-dimethyl5H-dibenz[b,f]azepine-5-propanamine hydrochloride: [FORMULA NOT REPRODUCIBLE IN ASCII] It is a white to off-white powder, very soluble in water. Its action and uses are [...]

This study focuses on the experimental and molecular-level investigation of epoxy acrylate formation. Epoxy acrylate vinyl ester resin was prepared by a reaction of diglycidyl ether of bisphenol-A-based epoxy resin and acrylic acid, using benzimidazole as a catalyst. It was confirmed that benzimidazole can effectively catalyze this reaction. FTIR analysis of the product revealed a simple addition esterification reaction between the epoxide group and carboxylic group of acrylic acid excluding the side reactions (e.g., etherification). DFT computational studies were performed to theoretically explore the insights of reaction mechanisms. The calculations revealed that the benzimidazole-catalyzed reaction dominates the uncatalyzed reaction. A comparison of calculated activation energies showed that concerted mechanisms are less significant in such reactions owing to their high activation barriers. [ABSTRACT FROM AUTHOR]

The PMMA/PVC/ZnO-nanocomposites with zinc oxide nanoparticle (particle size < 50nm) was synthesized by solution casting technique. Morphology of the synthesized nano composites have been investigated by FT-IR and XRD techniques. After characterization, synthesized composites were applied for antibacterial, selective antibiofilm and free radical scavenging screening. Antibacterial studies were measured against different bacterial strains. Antibiofilms activities were studied against those bacterial model pathogenic strains which showed highest and minimum sensitivity as a (~94 and ~88 at 160 µg/ml). Antioxidant activity of synthesized nanocomposites were measured by DPPH and showed scavenging capacity with IC50, 110 to > 200 µg/mL. Thus PMMA/PVC/ZnO nanocomposite showed promising antimicrobial activity and antioxidant activity that can be used for biomedical applications. [ABSTRACT FROM AUTHOR]

The Zagreb eccentricity indices are the eccentricity reformulation of the Zagreb indices. Let H be a simple graph. The first Zagreb eccentricity index (E1(H)) is defined to be the summation of squares of the eccentricity of vertices, i.e., E1(H) = Σuεv(H)ε2H. The second Zagreb eccentricity index (E2(H)) is the summation of product of the eccentricities of the adjacent vertices, i.e., E2(H) = ΣuvεE(H)εH(u)εH(v). We obtain the thorny graph of a graph H by attaching thorns i.e., vertices of degree one to every vertex of H. In this paper, we will find closed formulation for the first Zagreb eccentricity index and second Zagreb eccentricity index of different well known classes of thorny graphs. [ABSTRACT FROM AUTHOR]

Summary: Acrylates are esters of acrylic acid formed by the reaction of acrylic acid with alcohols. These acrylic esters were produced by polymerization of combination with different acrylic monomers to produce the materials with enhanced characteristics for coating applications. The acrylate-based polymers were prepared by varying the nature and ratios of the monomers. Moreover, the properties of the polymeric materials were further improved by compositing with the nano-fillers i.e. carbon nanotubes. Further, the materials were coated on different surfaces to evaluate the coating characteristics by standard analytical procedures. Composition and morphology of the materials were characterized by different spectroscopic techniques. Polyacrylate based polymers were synthesized by step growth polymerization using different types of monomers moieties (5 different types of acrylic monomer along with one functional monomer and an aromatic monomers) to enhance coating properties and to enhance dispersion of carbon nanotubes. Characterization was done by FTIR (Fourier Transform Infra-Red) and UV-Vis spectroscopy. Study of polymeric coating was done on different surfaces by different techniques like Barcol Hardness, Gloss Test, Salt Spray Test, Cross Hatch Test and Mandrel Dent Measurement as given in standard ASTM methods. The results revealed better adhesion, crack resistance, and abrasion resistance. The graphical abstract is given below as Fig-1. [ABSTRACT FROM AUTHOR]

Topological index is an invariant of molecular graphs which correlates the structure with different physical and chemical invariants of the compound like boiling point, chemical reactivity, stability, Kovat's constant etc. Eccentricity-based topological indices, like eccentric connectivity index, connective eccentric index, first Zagreb eccentricity index, and second Zagreb eccentricity index were analyzed and computed for families of Dutch windmill graphs and circulant graphs. [ABSTRACT FROM AUTHOR]

New PVC/ABS and CoCl2 composites with various concentrations of cobalt chloride (≤10 wt. %) were synthesized by solution casting techniques and investigated by spectro-chemical, morphological and thermal mode of characterization. The FT-IR, XRD and SEM analyses proved the smooth distribution and uniformity of the constituents of the composite materials. Thermal behavior showed that the addition of CoCl2 to the PVC/ABS blends enhanced the thermal stability and improved mechanical properties of composites due to crosslinking between PVC/ABS blend and CoCl2 . Thus based on their remarkable morphology, thermomechanical stability and promising bioactivities, the synthesized composites could be applied for high performance polymeric materials in the field of biomedics and electronics. [ABSTRACT FROM AUTHOR]

Industrial dye effluent causes significant risks to the environment. The present study was focused on photocatalytic degradation of the dye Direct Red 28 using a ternary composite of graphitic carbon nitride, TiO 2 , and polyorthoanisidine (g-C 3 N 4 /TiO 2 /POA), prepared by in-situ oxidative polymerization o- anisidine. The synthesized composite g-C 3 N 4 /TiO 2 /POA properties were characterized using different analytical techniques. X-ray diffraction (XRD) results revealed the prominent pattern of TiO 2 and g-C 3 N 4 in the composite peak at 2θ° while Fourier transform infrared (FTIR) results provided the confirmation peaks for g-C 3 N 4 /TiO 2 /POA and POA at 1,110 cm -1 and 1,084 cm -1 for C-O-C ether. Scanning electron microscopy (SEM) demonstrated an increase in the average size of the composite up to 428 nm. The energy-dispersive X-ray spectroscopy (EDX) spectrum provided the weight percentages of the C, O, and Ti in the composite were 8.5%, 45.69%, and 45.81%, respectively. The photocatalytic degradation of Direct Red 28 dye under UV irradiation using a composite showed that 86% Direct Red 28 dye was degraded by a 30 mg/L dose of g-C 3 N 4 /TiO 2 /POA in 240 min at pH 2. After four consecutive cycles, the utilized composite showed 79% degradation of Direct Red 28, demonstrating the stability and effectiveness of the g-C 3 N 4 /TiO 2 /POA photocatalyst. The high reusability and efficiency of the g-C 3 N 4 /TiO 2 /POA composite are due to increased light absorption range and reduced e - /h + recombination rate in the presence of g-C 3 N 4 and POA., Competing Interests: The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest., (Copyright © 2024 Alkorbi, Gill, Anjum, Saif, Ahmad, Qadir, Khaliq, Faisal, Jalalah and Harraz.)

Size-tunability of the electronic and optical properties of semiconductor quantum dots and nanoclusters is due to the quantum size effect, which causes variations in the electronic excitations as the particle boundaries are changed. Recently, CdSe and CdTe quantum dots have been used in energy harvesting devices. Despite these promising practical applications, a complete understanding of the electronic transitions associated with the surfaces of the nanoparticles is currently lacking and is difficult to achieve experimentally. Computational methods could provide valuable insights and allow us to understand the electronic and optical properties of quantum dots and nanoclusters. Hollow cage and endohedral or core-shell cage structures for Cd n Te n clusters have been reported before. We have performed systematic density functional theory (DFT) studies on the structure and electronic properties of the Cd n Te n ( n = 1-17) clusters. As the number of atoms increases in the Cd n Te n clusters, the predicted geometries change from simple planar structures to more complicated 3D-structures. Two classes of the most stable structures were elucidated for clusters with n = 10-17: (i) hollow cage structures with an empty center; and (ii) endohedral or core-shell cage structures with one or more atoms inside the cage. Noticeably higher highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gaps were observed for the hollow cage isomers as compared to the core-shell structures. The highest occupied molecular orbitals of all of the clusters studied were shown to be localized on the surface of the cage for the hollow cage structures, while in the case of the core-shell structures, the HOMO electron densities were found to be distributed both on surface and the interior of the structures. Most of the small size clusters Cd n Te n ( n = 2-9) showed minimal values for the dipole moments (close to zero) owing to the highly ordered and symmetric configurations of these structures. For isomers of the larger clusters ( n = 10-17), it was observed that the core-shell structures have higher values for the dipole moments than the hollow cage species because of the highly symmetric structures of the hollow cages. Core-shell cage structures exhibited lower polarizability than the respective hollow cage structures., Competing Interests: There are no conflicts to declare., (This journal is © The Royal Society of Chemistry.)