Iron corrosion in acidic environments poses a significant challenge in various industries. This study explores the relationship between theoretical parameters and experimental data for organic corrosion inhibitors applied to iron surfaces in 1 M HCl solution at 25 °C. The review analyzes studies employing various techniques, primarily Electrochemical Impedance Spectroscopy (EIS), to assess inhibitor efficiency (IE%). Key theoretical parameters like E _binding (interaction strength) and Δ N (electron transfer) are investigated for their ability to predict IE%. The findings reveal a strong correlation between experimental IE% and E _binding , suggesting the potential of E _binding as a reliable predictor of inhibitor performance before experimentation. While Δ N demonstrates promise in evaluating inhibitor effectiveness, further validation is necessary. Furthermore, the review emphasizes the possibility of using a single standardized method like EIS for inhibitor efficiency evaluation due to consistent results observed across studies with standardized conditions. Additionally, the influence of factors like molecular structure, surface interactions, and temperature on inhibitor effectiveness is highlighted. Higher inhibitor concentrations and lower temperatures generally resulted in improved corrosion inhibition. This review underscores the importance of a combined theoretical and experimental approach for the development of efficient and optimized corrosion inhibitors for iron in acidic environments.

Anti-corrosion properties of L-lysine (Lys), S-methyl (S-Met), L-cysteine (Cys), L-glycine (Gly), valinin (Val), and L-glutamine (Glu), all of which are amino acids, were evaluated on the surfaces of iron, copper, and aluminum in both the protonated and non-protonated states in both the gas and aqueous phases at their optimal symmetry. Analysis was performed based on density functional theory (DFT) calculation at 6-311++G(d,p) and B3LYP level. Monte Carlo simulation generated top and side views of the most energetically stable configuration for the adsorption of all selected amino acids on Al (110), Fe (110), and Cu (110). This suggests that the Monte Carlo simulation was able to accurately predict the adsorption properties of the amino acids on the selected metal surfaces. Glu was found to be the strongest inhibitor amongst the six molecules tested, as it had the lowest energy difference and the highest reactivity, according to the decreasing sequence of ∆E values. Electronegativity difference of the compounds investigated from highest to lowest is Lys, S-Met, Cyst, Gly, Val, and Glu. This order is also reflected in the polarizability of the compounds, with Lys having the highest polarizability and Glu having the lowest, suggesting that Glu may have the highest inhibitory efficacy.

The pharmacological activities of triazole derivatives have been studied extensively by researchers. Different derivatives of triazole have showed promise in treating various diseases. Most triazole derivatives have demonstrated anti-inflammatory, anti-cancer, anti-bacterial and anti-fungal activities. The ability of these compounds to modulate various biological processes has made them attractive for pharmaceutical development. Furthermore, the low cost and wide availability of triazoles have made them even more attractive for drug development. In addition to the pharmacological activities, triazole derivatives have also been reported to possess antioxidant properties. Studies have shown that 1,2,3-triazole can protect against oxidative damage and inhibit lipid peroxidation. Furthermore, 1,2,4-triazole has been found to act as an antioxidant and scavenge free radicals. The antioxidant properties of triazoles make them attractive for the development of new drugs. The synthesis of triazole derivatives has also been studied extensively. Various methods have been developed to synthesize triazole derivatives, including chemical and enzymatic methods. Chemical methods involve the formation of cyclic structures by the reaction of alkyl halides with azides. Enzymatic methods involve the use.

This research article delves into the profound ramifications of halogenation on anthracene within the captivating domain of polycyclic aromatic hydrocarbons (PAHs). By employing Density Functional Theory (DFT) calculations, the study comprehensively explores the intricate interplay between halogen atoms and the molecular framework of anthracene. The entwining of halogens such as fluorine, chlorine, and bromine with aromatic rings orchestrates a symphony of changes, reshaping electronic structures, reactivity, and optical behaviors. This investigation traverses diverse analytical landscapes, encompassing molecular orbitals and Density of States analysis, UV-visibility spectra, infrared spectroscopy, nuclear magnetic resonance (NMR), and natural bond orbital (NBO) analysis, unveiling the intricate tapestry of molecular modifications. The electronic transitions, vibrational signatures, and NMR shifts of halogenated derivatives illuminate thedynamic effects of halogenation. Moreover, the study contemplates their potential across medicinal, environmental, and optoelectronic landscapes. Ultimately, this exploration presents a comprehensive narrative that harmonizes theoretical insights with practical applications

The purpose of this study was to provide a theoretical evaluation of the benzene ring, and three methyl groups (CH3) that give the chemical its name (mesitylene, or C9H12) using quantum computation. The theoretical characteristics of the research were investigated using Gaussian software (DFT)/B3LYP employing 3-21G STO cc-pVDZ VDD basis sets. The mesitylene structures' shape was then optimized using this knowledge. The calculations for the electronic properties, including excitation energies, wavelengths, EHOMO and ELUMO energies, (DOS), Molecular Orbital Theory (MOT), electronic charge destruction, FT-IR, and the RAMAN spectrum, were carried out by DFT. The thermochemistry results, which include entropy (S), molar heat capacity (Cv), and thermal energy (E) complement the electronic properties. The STO/B3LYP base set has an excellent value for the BG energy, which is calculated to be 6.562 eV. This result agrees with previous research 6.22 eV.