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In the present study, 3-p-methoxybenzyl/m-chlorobenzyl/phenyl-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones were obtained from the reaction between 3-methylthiophene-2-carbaldehyde and three different 4-amino-(3-p-methoxybenzyl/m-chlorobenzyl/phenyl)-4,5-dihydro-1H-1,2,4-triazole-5-ones. In order to compare experimental and theoretical values, the geometric parameter, electronic, nonlinear optical properties, molecular electrostatic potentials and spectroscopic properties of 3-substituted-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones have been simulated. The electronic properties of the newly synthesized compounds were calculated using DFT/B3LYP and DFT/B3PW91 methods revealing parameters such as ionization potential, electron affinity, energy gap, electronegativity, molecular hardness, molecular softness, electrophilic index, nucleophilic index and chemical potential, all obtained from HOMO and LUMO energies, dipole moments and total energies. UV-visible absorption spectra and the stimulation contributions in UV-visible transitions were obtained by using TD-DFT/B3LYP/6-311G(d,p) and TD-DFT/B3PW91/6-311G(d,p) methods in ethanol. The calculated absorption wavelengths, oscillator power and excitation energies were compared with experimental values. In line with DFT, the numbers of molecular vibration were analyzed through the basis set of 6-311G(d,p). The recording of FT-IR frequencies was done for the pertinent compound. The recorded frequencies through DFT/B3LYP and DFT/B3PW91 methods were compared to experimental values, with a result gained closest to the values of B3LYP. Finally, the Gaussian09W program package in DMSO phase, starting from the optimized structure, has been instrumental in calculating the 13C-NMR and 1H-NMR chemical shift values of the GIAO method.

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Diazinon [O,O-diethyl O-(2-isopropyl-6-methylpyrimidin4-yl) thiophosphate] (DIA) is a significant organophosphorus insecticide in agricultural applications. Thus, sensitive analytical methods development is important for a healthy lifestyle. In this work, the electrochemical detection of DIA molecule in fruit juice samples by using gold nanoparticles (AuNPs) incorporated polyoxometalate (POM)/two-dimensional hexagonal boron nitride (2D-hBN) nanosheets and molecularly imprinted polymer (MIP) was reported. To characterize as-prepared nanomaterials scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), and energy dispersive X-ray analysis (EDX) techniques were performed. The electrochemical behavior of the electrodes was examined by cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), and differential pulse voltammetry (DPV). The as-fabricated DIA imprinted electrode displayed a wide linear range and highly sensitive response to DIA. Moreover, the detection limit (LOD) found to be 3.0 × 10 −12 M. The modified sensor.was successfully used for recognition of DIA in fruit juices.

Nine novel {bis-4-[(3-alkyl-5-oxo-1H-1,2,4-triazol-4(5H)-yl)-iminomethyl]-phenyl} [1,1′-biphenyl]-4,4′-disulfonates were synthesized and their structures were determined with spectral methods. Corrosion inhibitor activities of the title compounds were investigated using quantum mechanical methods. The parameters such as the Energy of the Highest Occupied Molecular Orbital (E HOMO ), Energy of the Lowest Unoccupied Molecular Orbital (E LUMO ), energy gap (ΔE = E LUMO - E HOMO ) and dipole moment (μ) which are related to the corrosion effectivity of the organic compounds whose the molecular geometry and electronic properties are especially studied, were determined by using the density function theory method. Using these calculation results, properties such as hardness (ɳ), softness (σ), electronegativity (χ) values were calculated. Also quantum chemical parameters such as the fraction of transferred electrons (ΔN) between the iron surface and the 4,5-dihydro-1H-1,2,4-triazole-5-one derivative compounds were calculated. It has been discussed that which parameters have a good linear relationship with inhibition efficiency. The results of the calculations show that there is a close relationship between the activity of organic-based corrosion inhibitors showing good corrosion inhibitor activity and the calculated quantum chemical parameters of the process. Thus, corrosion inhibitor activity can be predicted without conducting an experimental study.

Fuel cells have important applications in recent decades due to high-energy demands, fossil fuel depletions, and environmental pollution throughout world. Pt/Pd nanoparticles/polyoxometalate/ionic liquid (ILs) nanohybrid synthesized for the first time and characterized by transmission electron microscope, scanning electron microscope, X-ray photo electron spectroscopy, energydispersive X-ray spectroscopy and X-ray diffraction method. A cost-effective catalyst has been developed on Pt/Pd nanoparticles/polyoxometalate/ionic liquid nanohybrid. The developed catalyst based on bimetallic nanoparticle demonstrates effective methanol oxidation in comparison with catalysts on monometallic nanoparticle and polyoxometalate/ionic liquid nanohybrid.

Fuel cells have important applications in recent decades due to high-energy demands, fossil fuel depletions and environmental pollution throughout world. A fuel cell is an electrochemical cell that converts a source fuel into an electrical current. It generates electricity inside a cell through reactions between a fuel and an oxidant, triggered in the presence of an electrolyte. In this study, preparation of Platinum nanoparticle (PtNPs)/boron nitride quantum dots (BNQDs)/6-methyl-2-(3-hydroxy-4-methoxybenzylidenamino)-benzothiazole (ILs) nanocomposite (PtNPs/BNQDs/ILs) has been made. Afterwards, using various equipment and methods, characterization has been carried out. These equipment and methods are as follows: Transmission Electron Microscope, Scanning Electron Microscope, X-Ray Photo Electron Spectroscopy, Energy-Dispersive X-Ray Spectroscopy and X-Ray Diffraction Method. The catalyst developed on PtNPs/BNQDs/ILs has proven to be costeffective. Moreover, the PtNPs/BNQDs/ILs nanocomposite has achieved a higher peak for the current oxidation of methanol, when compared to BNQDs/ILs and ILs. Therefore, this catalyst has a better catalytic activity.