The structural, vibrational, and electronic properties of 2-methyl-5-nitro-1H-benzimidazole-6-amine (MNBA) were analyzed using experimental and theoretical approaches. Density Functional Theory (DFT) simulations utilizing the B3LYP functional and 6-311++G(d,p) basis set were performed to optimize the geometry, predict vibrational frequencies, and analyze the frontier molecular orbitals (HOMO-LUMO) of the MNBA molecule. FT-IR and UV-Vis spectroscopy were used to empirically validate the results, which were subsequently compared to theoretical predictions in both gaseous and aqueous phases. The study highlights the critical role of intramolecular hydrogen bonding between the nitro and amine groups, which forms an intramolecular O···H interaction, that may contribute to the stabilization of the molecular structure. Solvent effects substantially affected molecular shape and electronic distribution, with aqueous phase calculations showing improved concordance with experimental results. Mulliken charge analysis together with molecular electrostatic potential (MEP) mapping provides qualitative insight into the charge distribution and possible reactive regions of MNBA. A reduced HOMO–LUMO gap in aqueous solution suggests enhanced electronic reactivity of the molecule in polar environments, providing insight into the structural and electronic characteristics of MNBA. This study demonstrates the effective integration of DFT simulations and experimental methodologies to elucidate the physicochemical properties of benzimidazole derivatives under diverse environmental conditions.

The development of metal-free photocatalysts with tunable electrochemical properties has attracted widespread attention for next-generation materials innovation. Boron-doped graphitic carbon nitride (B-g-C₃N₄) stands out due to its unique electronic structure and photophysical characteristics; however, its limited processability and difficulty in thin-film fabrication hinder practical implementation. In this work, we report a facile “grafting-to” strategy, where visible-light irradiation is employed to covalently immobilize poly(methyl methacrylate) (PMMA) onto B-g-C₃N₄. The resulting PMMA/B-g-C₃N₄ composite films exhibit enhanced stability, processability, and photo-functionalization, enabling their direct integration into electrochemical impedance spectroscopy (EIS) platforms. The synergistic interaction between PMMA and B-g-C₃N₄ not only improves charge transfer dynamics but also amplifies optical response, representing a significant step toward functional thin-film architectures. This study provides a promising route for advancing boron-doped carbon nitride in electrochemical and optoelectronic applications, paving the way for sustainable, high-performance materials development.

This paper describes fabrication and electrical properties of a novel p-type organic semiconductor Sulphur-Doped Quantum/Graphene-Oxide (SGQD/GO) Composite Material. Static and dynamic behaviour of all p-organic sequential circuits in ZVLL configurations, using SGQD/GO based Dual gate (DG) OTFT is studied. Dual gate organic transistor outperforms single gate organic transistor in terms of I ds , µ eff , V t , I on /I off , SS and g m . D flip-flop and J-K flip-flop are also implemented with the DG structure. A higher output voltage swing for both type of flip-flop circuits is obtained using the dual gate structure of the OTFT device in ZVLL configuration. It unveils the fact that DG devices have better gate control, higher gain and produce greater voltage swings. Also, mobility enhancement in DG devices speeds up the circuit performance and increases the capability to work at higher clock rate. Lower propagation delays of 0.6 ms and 1.1 ms are reported for D Flip-Flop and J-K Flip-Flop respectively.

Pure tin oxide thin films doped with cobalt in different concentrations were successfully synthesized using a Sol-Gel technique (Dip Coating). Excess cobalt atoms were added in the SnO 2 network to compensate for the lack of oxygen and improve its properties Characterization techniques by XRD, SEM, EDX, FTIR, UV-vis, AFM, and l'effet hall were applied to characterize all the prepared films. XRD analysis revealed that all samples exhibited polycrystalline rutile-type tetragonal crystal structures, with crystal size decreasing from 14.90 nm to 8 nm as cobalt concentration increased, Using EDX analysis technique the elemental composition of SnO 2 thin films mixed with cobalt was revealed, (FTIR) study showed that all the films exhibit the Sn–O, Sn–O–Sn, Sn-OH, and O-C-O vibration peaks. The Co doped SnO 2 films enhanced the crystal structure and raised the optical energy gap from 3.85 eV to 4.1 eV, AFM images of photos of thin films doped with 6% Co have shown a significant improvement in surface roughness. Hall measurements showed that the conduction type shifted from n to p when the Increase in electrical resistance directly with increasing cobalt concentration to 9% by weight 79. 29 × 10 3 Ω.Cm to 7703 × 10 3 Ω.Cm.

The synthesis and single crystal X-ray studies of bis(trimethylsilylmethyl) telluriumdiiodide was studied through an insertion route with quantitative yield. This molecule was characterized with the help of 1H NMR, elemental analysis and single-crystal X-ray studies. The new crystalline molecule provides a supramolecular synthon in crystal lattices of tellurium(IV) diiodide showing 2d synthons associated with the help of C-H - - - I interactions.

Achieving nitrogen fixation in visible light-driven using metal-free and eco-friendly semiconductors at acceptable temperature and pressure still remains a big challenge. In the field of artificial photosynthesis, reported semiconductors for nitrogen fixation have large band gap around 3.0 eV and requires high temperature and pressure which results the catalytic nitrogen fixation is navigate under visible light, consume supply of global energy, and emit global greenhouse gas. In conflict this report illustrates a metal free catalyst EBCNDG with a band gap of ∼2.64 eV at room temperature and pressure indicate photocatalytic campaign toward nitrogen fixation in visible light without producing any harmful gases. The EBCNDG photocatalyst has a vacancy of high active oxygen which helps adsorb and stabilize the intermediate and increases the rate of nitrogen fixation. The EBCNDG photocatalyst was prepared by coupling of an eosin B (EB) with N-doped graphene (NDG) via amide linkage. This unique combination opens a new trial for nitrogen fixation as well as NADH regeneration under acceptable conditions using visible energy. The amount of ammonia obtained by EBCNDG is 0.513 mM and the regeneration yield of NADH is 90.3%.

The adsorption of the dibenzothiophene (DBT) molecule upon the boron nitride nanosheet (BNNS) was discussed using the DFT method by M062X/6-311 + G* level of theory in the water solvent. The results of thermochemical parameters display the interaction of the DBT with BNNS is a spontaneous and exothermic process. The UV/Vis absorption analysis was carried out to predict the changes that occurred during the adsorption of the DBT upon the BNNS. Based on the FMO analysis, the value of the energy gap (Eg) of the BNNS reduced after the interaction of the DBT with the BNNS. The negative value of ΔN (-0.0048) of the DBT@BNNS complex confirms the charge transfer from DBT to the BNNS which is inconsistent with the results of the NBO analysis. QTAIM analysis displays an electrostatic interaction between BNNS and DBT. According to the results of NICS calculations, after the interaction of DBT with BNNS, all three rings A, B, and C of DBT have become more aromatic and stable in the presence of the nanosheet magnetic field. We hope that our findings can be used for modeling and designing a suitable adsorbed for the adsorptive desulfurization process.

A schematic strategy is presented to overcome the problem of low photocatalytic performance of graphene. Herein, we synthesized nitrogen-doped graphene (NDG)-coupled acid fuchsin (AF) photocatalyst, i.e.; NDGCAF photocatalyst. The NDGCAF photocatalyst has excellent solar light harvesting ability, band gap suitability, and high molar extinction coefficient than the NDG photocatalyst. Due to these properties, the NDGCAF photocatalyst has the ability to oxidize aryl-vinyl into aryl-vinyl-aldehyde under the irradiation of visible light. In this context, it exhibited the utmost conversion efficiency of aryl-vinyl to aryl-vinyl-aldehyde with a good yield of 98.15%. Current research highlights the significant application of NDGCAF light-harvesting photocatalysts in the research field of organic transformations.

Photocatalysis using semiconductor metal oxide stands out as a highly effective and efficient method for eliminating organic pollutants from wastewater. This study aims to assess the photocatalytic capabilities of Mn doped ZnO nanocomposites in degrading methylene blue (MB) dye under ultra-violet light exposure. This study details the synthesis of ZnO photocatalysts through a straightforward one-step sol-gel method, incorporating varying levels of Mn-doping (0%, 2% & 4%). The structural and optical attributes were examined using techniques such as powder X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM), energy dispersive spectroscopy (EDS) and UV-Vis diffuse reflectance spectra. X-ray diffraction analyses verified the presence of a hexagonal wurtzite crystal structure in all synthesized samples, exhibiting a high degree of crystallinity. In addition, an investigation into the impact of Mn impurities on the photocatalytic performance of ZnO catalysts was conducted in the context of methylene blue (MB) degradation. The experimental findings revealed that the Mn doped ZnO nanoparticles produced exhibited significantly superior photocatalytic performance compared to pure ZnO when used in breaking down methylene blue under UV-light exposure. This study proposes that these Mn doped ZnO could serve as a highly effective photocatalyst for treating water contaminated with certain chemically persistent synthetic organic dyes. The improved photocatalytic capabilities of ZnO nanostructures doped with Mn were ascribed to the synergistic impact of increased surface area in ZnO nanosphere and enhanced efficiency in charge separation resulting from optimized Mn doping. A potential explanation for the heightened photocatalytic performance of Mn-doped ZnO nanostructures is proposed tentatively.

The purpose of this study was the evaluation the Electro-Fenton (EF) and Photo Elecro-Fennton (PEF) efficiencies to remove of some pollution indicators from effluents of Acrylonitrile Butadiene Styrene (ABS) petrochemical industries affected by the operational parameters such as operation time, pH, current density, and concentration of H2O2. The EF and PEF reactors were made and a batch study was performed to optimize the operational parameters. The optimum operating conditions were determined as pH 5, reaction time 60 min, H2O2 concentration 50 mmol/lit and current density 20 mA/cm2 for EF process and pH 5, operation time 30 min, H2O2 concentration 25 mmol/lit, current density of 20 mA/cm2 for PEF process. The highest removal efficiencies of COD (chemical oxygen demand), turbidity, total kejaldahl nitrogen (TKN) and total suspended solids (TSS) by EF and PEF processes under optimal conditions were obtained 86.7, 88.1, 67.9 and 64.1% for EF and 92.4, 93.7, 70.5 and 67.2% for PEF process, respectively. The PEF process resulted in higher removal efficiencies than that of the EF process to remove COD and TKN especially. Also, the amount of energy consumption for EF and PEF were obtained 10.1 and 9.3 kW h/m3, respectively. The PEF process was more capable to remove the pollutants from wastewater, than the EF process in a shorter time and with a lower H2O2 concentration due to the presence of UV radiation, which causes the photocatalytic decomposition of organic pollutants.