New solvated Mo(VI) complexes of isatin based asymmetric bisthiocarbohydrazones as potent bioactive agent: synthesis, DFT-molecular docking studies, biological activity evaluation and crystal structures.

New solvated Mo(VI) complexes were isolated from the reaction of [MoO2(acac)2] with asymmetric isatin bisthiocarbohydrazone ligands. The ligands were obtained from the reaction of isatin monothiocarbohydrazone with 3,5-dibromo salicylaldehyde (L1), 3,5-dichloro salicylaldehyde (L2) and 3-chloro-5-bromo salicylaldehyde (L3), respectively. In the complexes, the ligands serve as ONS donors and coordinate to the [MoO2]2+ nucleus. The bonding sites are azomethine nitrogen atom, phenolic oxygen atom and thiol sulfur atom. The sixth coordination site is completed by an oxygen atom from an ethanol solvent. The ethanol-coordinated Mo(VI) complexes, C1-C3, [MoO2L(EtOH)] (L: L1-L3), were characterized using elemental analysis, IR and 1H NMR spectroscopies, and conductivity measurements. By crystallizing ethanol-solvated solid complexes from an EtOH/DMSO mixture, DMSO-solvated complexes (C4-C6) suitable for X-ray crystallography were obtained. Crystal structure analysis supports the proposed complex structures and geometries, but the ethanol in the sixth coordination site has been replaced by DMSO. When the anticarcinogenic effects of the ligands and complexes (C1-C3) on the C6 cell line were examined, it was found that the complexes showed higher activity than the ligands. The C3 complex appears to have the best anti-cancer activity compared to doxorubicin. Additionally, all compounds were determined to have high total antioxidant capacity. Data obtained from theoretical studies (DFT and docking) support experimental studies.

New Azo Derivative of ß-Diketones and Its Cu(II), Co(II) Complexes: Synthesis, Theoretical Study and Biological Activity.

The paper is focused on biological activity and theoretical study of the structure and properties of a new azo derivative of ß-diketones and its complexes with some metals. The aim of our work was to study the structure and properties of the newly synthesized compound as well as to theoretically determine the possibility of complex formation with the Cu(II) or Co(II) ions. A compound with the same substituents R1=R2=CH3 was chosen for the study. A synthesized azo compound based on 4-amino antipyrine and its complexes with Cu(II), Co(II) in solution and solid phase is reported. The structures of these compounds have been testified by X-ray, IR and  NMR spectroscopy. The combined experimental and theoretical approach was used. To study the structure and properties of the synthesized compound, as well as its possible complex formation with the Cu(II), quantum-chemical calculations were carried out the 6-31G basis set and the electron density functional theory (DFT) method. These 3-(1-phenyl-2,3-dimethyl-pyrazolone-5) azopentadione-2,4 (PDPA) with Cu(II) and Co(II) complexes had effective inhibition against butyrylcholinesterase and acetylcholinesterase. IC50 values were found as 19.03, 3.64 µM for AChE and 28.47, 8.01 µM for BChE, respectively. Cholinesterase inhibitors work to slow down the acetylcholine's deterioration.

Selective Nsp2 - and Csp2 - Photografting of Au-Surface by Aryldiazonium Salts and Arylazo Sulfonates.

Arylazo sulfonates (Ar-N=N-SO3 Na) have been found to undergo photografting on gold surface through both Au-Nsp2 - and Au-Csp2 - bond formation. The functionalized materials have been fully characterized by infrared reflection absorption spectroscopy (IRRAS), Raman, XPS, DFT calculations and UV-Vis absorption spectroscopy. These methods permit to evidence aromatic substituents (IRRAS), the Au-N=N signature (Raman and XPS spectroscopy), and the bond dissociation energy values of the two linkages (DFT calculation). The grafting proceeds through two competitive paths, namely a stepwise reaction involving an aryl radical (for the formation of the Au-Ar bonds) and a concerted reaction on the surface of gold (for Au-N=N-Ar bond formation). The occurrence of an aryl radical upon irradiation has been fully evidenced by EPR spectroscopy. Finally, E/Z photoisomerisation of the N=N bonds present on prepared few layer films has been observed by means of UV-Vis absorption spectroscopy.

Coco Monoethanolamide Surfactant as a Sustainable Corrosion Inhibitor for Mild Steel: Theoretical and Experimental Investigations.

Recent studies indicate that surfactants are a relatively new and effective class of corrosion inhibitors that almost entirely meet the criteria for a chemical to be used as an aqueous phase corrosion inhibitor. They possess the ideal hydrophilicity to hydrophobicity ratio, which is crucial for effective interfacial interactions. In this study, a coconut-based non-ionic surfactant, namely, coco monoethanolamide (CMEA), was investigated for corrosion inhibition behaviour against mild steel (MS) in 1 M HCl employing the experimental and computational techniques. The surface morphology was studied employing the scanning electron microscope (SEM), atomic force microscope (AFM), and contact measurements. The critical micelle concentration (CMC) was evaluated to be 0.556 mM and the surface tension corresponding to the CMC was 65.28 mN/m. CMEA manifests the best inhibition efficiency (η%) of 99.01% at 0.6163 mM (at 60 °C). CMEA performs as a mixed-type inhibitor and its adsorption at the MS/1 M HCl interface followed the Langmuir isotherm. The theoretical findings from density functional theory (DFT), Monte Carlo (MC), and molecular dynamics (MD) simulations accorded with the experimental findings. The MC simulation's assessment of CMEA's high adsorption energy (-185 Kcal/mol) proved that the CMEA efficiently and spontaneously adsorbs at the interface.

Theoretical, Equilibrium, Kinetics and Thermodynamic Investigations of Methylene Blue Adsorption onto Lignite Coal.

The interaction of methylene blue (MB) dye with natural coal (collected from coal landfills of the Kosovo Energy Corporation) in aqueous solutions was studied using adsorption, kinetics, and thermodynamic data, and Monte Carlo (MC) calculations. In a batch procedure, the effects of contact duration, initial MB concentration, pH, and solution temperature on the adsorption process were examined. The Langmuir, Freundlich, Temkin, and Dubinin-Radushkevich (D-R) isotherms were used to examine the equilibrium adsorption data. The equilibrium data fit well to the Freundlich and Langmuir adsorption isotherm models; however, the Freundlich model suited the adsorption data to a slightly better extent than the Langmuir model. The kinetics experimental data was fitted using pseudo-first-order, first-order, pseudo-second-order, second-order, Elvoich equation, and diffusion models. The pseudo-second-order rate model manifested a superlative fit to the experimental data, while the adsorption of MB onto coal is regulated by both liquid film and intraparticle diffusions at the same time. Thermodynamic parameters, such as Gibbs free energy (ΔG0), enthalpy (ΔH0), and entropy (ΔS0) were calculated. The adsorption of MB was confirmed to be spontaneous and endothermic. The theoretical results were in agreement with the experimental ones.

Cellulose-Based Hectocycle Nanopolymers: Synthesis, Molecular Docking and Adsorption of Difenoconazole from Aqueous Medium.

The goal of this work was to develop polymer-based heterocycle for water purification from toxic pesticides such as difenoconazole. The polymer chosen for this purpose was cellulose nanocrystalline (CNC); two cellulose based heterocycles were prepared by crosslinking with 2,6-pyridine dicarbonyl dichloride (Cell-X), and derivatizing with 2-furan carbonyl chloride (Cell-D). The synthesized cellulose-based heterocycles were characterized by SEM, proton NMR, TGA and FT-IR spectroscopy. To optimize adsorption conditions, the effect of various variable such as time, adsorbent dose, pH, temperature, and difenoconazole initial concentration were evaluated. Results showed that, the maximum difenoconazole removal percentage was about 94.7%, and 96.6% for Cell-X and Cell-D, respectively. Kinetic and thermodynamic studies on the adsorption process showed that the adsorption of difenoconazole by the two polymers is a pseudo-second order and follows the Langmuir isotherm model. The obtained values of ∆G ° and ∆H suggest that the adsorption process is spontaneous at room temperature. The results showed that Cell-X could be a promising adsorbent on a commercial scale for difenoconazole. The several adsorption sites present in Cell-X in addition to the semi crown ether structure explains the high efficiency it has for difenoconazole, and could be used for other toxic pesticides. Monte Carlo (MC) and Molecular Dynamic (MD) simulation were performed on a model of Cell-X and difenoconazole, and the results showed strong interaction.

Alkyl-Modified Gold Surfaces: Characterization of the Au-C Bond.

The surface of gold can be modified with alkyl groups through a radical crossover reaction involving alkyliodides or bromides in the presence of a sterically hindered diazonium salt. In this paper, we characterize the Au-C(alkyl) bond by surface-enhanced Raman spectroscopy (SERS); the corresponding peak appears at 387 cm-1 close to the value obtained by theoretical modeling. The Au-C(alkyl) bond energy is also calculated, it reaches -36.9 kcal mol-1 similar to that of an Au-S-alkyl bond but also of an Au-C(aryl) bond. In agreement with the similar energies of Au-C(alkyl) and Au-S-(alkyl), we demonstrate experimentally that these groups can be exchanged on the surface of gold.

Some Theoretical and Experimental Insights on the Mechanistic Routes Leading to the Spontaneous Grafting of Gold Surfaces by Diazonium Salts.

The spontaneous grafting of diazonium salts on gold may involve the carbocation obtained by heterolytic dediazonation and not necessarily the radical, as usually observed on reducing surfaces. The mechanism is addressed on the basis of DFT calculations and experiments carried out under conditions where the carbocation and the radical are produced selectively. The calculations indicate that the driving force of the reaction leading from a gold cluster, used as a gold model surface, and the carbocation to the modified cluster is higher than that of the analogous reaction starting from the radical. The experiments performed under conditions of heterolytic dediazonation show the formation of thin films on the surface of gold. The grafting of a carbocation is therefore possible, but a mechanism where the cleavage of the Ar-N bond is catalyzed by the surface of gold cannot be excluded.

Surface Modification of Lignite with Alkyl and Mixed Alkyl-Aryl Films Generated from an Aryl Diazonium Salt and Alkyl Halides: Experimental Results and Theoretical Analyses.

In search of new possible uses of cheap lignite from the Kosova Bassin, the surface of lignite powders is modified with alkyl or mixed alkyl-aryl layers. Modification is performed in aqueous acid solution containing an aryl diazonium salt and an alkyl halide compound in millimolar concentration, in the presence of potassium iodide as a reducing agent at equimolar concentration. Attachment of alkyl films substituted with carboxylic groups and aryl films with nitro or bis-trifluoromethyl groups is characterized by IRATR and XPS spectroscopy. The formation of a stable interface during the grafting reactions of alkyl and aryl moieties with lignite surface has been confirmed by theoretical calculations. Aryl diazonium salts once chemically or spontaneously reduced are a source of aryl radicals, able to attach chemically to the material surface or to react with alkyl halides by abstracting the halogen atom. If the aryl diazonium salts are unable to graft to the coal surface due to steric hindrance, they can, nevertheless, abstract an iodine or bromine atom to generate alkyl radicals that react with the material surface.

Experimental accompanied with computational (atomic/electronic)-level simulation investigations of Polygonum cuspidatum root extract as sustainable corrosion inhibitor for mild steel in aggressive corrosive media.

This study investigates the corrosion inhibition potential of Polygonum cuspidatum root extract (PCRE) on mild steel in a 0.5 M HCl acidic environment. Herein, various techniques including electrochemical and gravimetric measurements were employed, along with scanning electron microscopy (SEM) and contact angle (CA) measurements for surface morphology analysis. The impedance study revealed a concentration-dependent enhancement in corrosion resistance, classifying PCRE as a mixed-type inhibitor (i.e., inhibits both anodic and cathodic reactions). The highest efficiency, 96.71% at 298 K, was observed at a 1000-ppm PCRE concentration. Langmuir model computations suggested chemisorption and physisorption of PCRE on the electrode substrate. Increased Rp (from 28.648 to 174.01 Ω) and Rct (185.74 Ω cm2) at 1000 ppm demonstrated improved corrosion resistance. Additionally, SEM analysis displayed a uniform, protective surface, reducing metal degradation. Theoretical calculations highlighted strong interactions between PCRE and mild steel, with a low energy gap (ΔE), as follows: 1-O-methylemodin (2.267 eV) < emodin (2.288 eV) < emodin-1-O-glucoside (2.343 eV) < piceid (2.931 eV) < resveratrol (2.952 eV), confirming PCRE's excellent micro-level anti-corrosion capabilities. This eco-benign corrosion inhibitor offers sustainable, low-toxicity protection, cost-effectiveness, and versatile performance, surpassing commercial counterparts while aligning with sustainability goals.

Unraveling the corrosion inhibition behavior of prinivil drug on mild steel in 1M HCl corrosive solution: insights from density functional theory, molecular dynamics, and experimental approaches.

The deterioration of mild steel in an acidic environment poses a significant challenge in various industries. The emergence of effective corrosion inhibitors has drawn attention to studies aimed at reducing the harmful consequences of corrosion. In this study, the corrosion inhibition efficiency of Prinivil in a 1M HCl solution through various electrochemical and gravimetric techniques has been investigated for the first time. The results demonstrated that the inhibition efficiency of Prinivil expanded from 61.37% at 50 ppm to 97.35% at 500 ppm concentration at 298 K. With a regression coefficient (R 2) of 0.987, Kads value of 0.935 and Ea value of 43.024 kJ/mol at 500 ppm concentration of inhibitor, a strong affinity of Prinivil for adsorption onto the metal surface has been significantly found. Scanning electron microscopy (SEM) and contact angle measurement analyses further support the inhibitory behavior of Prinivil, demonstrating the production of a defensive layer on the surface of mild steel. Additionally, molecular dynamics (MD) and Monte Carlo simulations were employed to investigate the stability and interactions between Prinivil and the metallic surface (Fe (1 1 0)) at the atomic level. The computed results reveal strong adsorption of Prinivil upon the steel surface, confirming its viability as a corrosion inhibitor.

Integrating experimental and theoretical studies in the development of a novel alginate-based bio-composite for copper anticorrosion in 3.5 % NaCl environments.

The development of new coatings based on a biopolymer, epichlorohydrin-modified alginate, and alginate-epichlorohydrin-SrTiO3 nanocomposites incorporating SrTiO3 (STO) nanoparticles in the alginate (Alg) matrix (Alg-Ep-STO), has been addressed in this study. Various characterization techniques were employed to analyze the prepared compounds, including X-ray diffraction spectroscopy (XRD), Fourier-transform infrared spectroscopy (FTIR), as well as surface analysis methods such as Scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy (SEM-EDX). Furthermore, electrochemical impedance spectroscopy (EIS) and potentiodynamic polarisation (PDP) methods were used to evaluate corrosion inhibition and protection durability. The results demonstrate that the incorporation of STO nanoparticles into the alginate matrix with epichlorohydrin significantly improved the metal's resistance to corrosion. The experimental findings received reinforcement from various computational methods, including density functional theory (DFT), Molecular Dynamics (MD) and Monte Carlo (MC) simulations, which were employed to investigate the interactions between the Alg-Ep-STO nanocomposite and the copper surface. The computational outcomes revealed that the Alg-Ep-STO nanocomposite exhibits robust adhesion to the copper surface, maintaining a flat orientation, with its alignment being notably influenced by the presence of STO nanoparticles.

Hybrid epoxy/Br inhibitor in corrosion protection of steel: experimental and theoretical investigations.

The corrosion of carbon steel infrastructure in acidic environments poses significant economic and safety challenges. Traditional inhibitors such as chromates are being phased out due to toxicity concerns. Thus, there is a need to develop effective and sustainable green alternatives. In this work, we evaluated an epoxy-based inhibitor, bisphenol A tetrabromo dipropoxy dianiline tetraglycidyl ether (TGEDADPTBBA), for protecting carbon steel against corrosion in 1 M hydrochloric acid. An integrated experiment-computation approach was employed. Polarization curves and electrochemical impedance spectroscopy were used to assess the inhibition efficiency and mechanism of TGEDADPTBBA. Quantum chemical calculations and molecular dynamics simulations provided atomic-level insights into adsorption behavior. Scanning electron microscopy with energy-dispersive X-ray spectroscopy characterized the surface morphology. The results showed that TGEDADPTBBA acted as a highly effective mixed-type inhibitor, achieving over 95% inhibition efficiency at a 10-3 M concentration. It suppressed corrosion currents while increasing the charge transfer resistance. Theoretical studies revealed that TGEDADPTBBA adsorbed onto steel surfaces via both electrostatic and van der Waals interactions. This stable adsorption facilitated the formation of a protective barrier layer, as observed experimentally. Notably, our work demonstrated the synergistic potential of combining experimental corrosion testing with computational modeling to develop structure-property relationships for innovative inhibitor design. This integrated approach offers insight into inhibition mechanisms and presents TGEDADPTBBA as an attractive green corrosion inhibitor alternative for industrial applications.

Water soluble curcumin with alkyl sulfonate moiety: Synthesis, and anticancer efficacy.

Curcumin is classified as a chemotherapeutic medication because of its potential against numerous cancer cell lines and ability to inhibit cancer cell proliferation. Despite these findings, curcumin has yet to be commercialized as a drug due to its low water solubility, low absorption, and restricted bioavailability. As a result, there is a demand for water-soluble curcumin with improved solubility, bioavailability, and thus bioactivity. In this study we report the synthesis and the anticancer activities of water-soluble curcumins derivatives with alkyl sulfonate moiety. The target water-soluble curcumin with alkyl sulfonate moieties was created utilizing a straightforward technique that involved reacting curcumin with various sultones. The cytotoxic (24 h) and cytostatic (72 h) anticancer effect on breast carcinoma (MCF-7), liver carcinoma (HepG2), skin melanoma (B16-F110), colon human cancer and HeLa cervical carcinoma cell lines viability % via MTT assay were determined for the prepared derivatives. Results showed that curcumin-derived compounds have a pronounced cytostatic anticancer effect rather than cytotoxic one in relation to the compound type, cancer cell line type, and examined concentration compared to curcumin. The curcumin sulfonates outperformed curcumin activity against the tested cancer cells and showed to be powerful anticancer candidate drugs as supported by the theoretical calculations. This is evident by their high capacity to form H-bonding during docking with the amino acid side chains and the Vina docking score.

Experimental and computational studies on the corrosion inhibition potential of a novel synthesized thiophene and pyridine-based 1,3,4-oxadiazole hybrid against mild steel corrosion in 1 N HCl.

A convenient synthesis of a novel 1,3,4-oxadiazole derivative, specifically known as, 2-(5-methylthiophen-2-yl)-5-(pyridin-3-yl)-1,3,4-oxadiazole (MTPO), is reported along with a comprehensive evaluation of its ability to inhibit the corrosion of mild steel (MS) in a 1 N HCl environment using weight loss, EIS, PDP, SEM, EDX, and UV-Vis spectroscopy. The investigated inhibitor expressed excellent inhibition efficiency (99.05% at 500 ppm, 298 K) with a mixed-type inhibitory mechanism as demonstrated by the PDP technique. Furthermore, MTPO followed Langmuir adsorption isotherm, which provides insights into the adsorption phenomena, demonstrating that it exhibits superior adsorption behavior on the MS surface compared. In silico investigations, using DFT computation and MD simulation complements the experimental outcomes revealing strong adsorbing attributes of the MTPO hybrid with the ω - and ω + values of 8.8882 eV and 4.4787 eV, respectively. In addition, the radial distribution function also addressed the chemisorption behavior of MTPO. This article also takes into consideration the various ways in which the inhibitor interacts with the mild steel, offering potential insights for developing strategies to mitigate metal dissolution in acidic environments.

3D-QSAR, Pharmacophore Modeling, ADMET, and DFT Studies of Halogenated Conjugated Dienones as Potent MAO-B Inhibitors.

INTRODUCTION: It has been reported that the extension of conjugation in chalcone scaffolds considerably enhanced the potency, selectivity, reversibility, and competitive mode of MAO-B inhibition. In this study, using the experimental results of IC50 values of fifteen halogenated conjugated dienone derivatives (MK1-MK15) against MAO-B, we developed a 3DQSAR model. METHODS: Further, we created a 3D pharmacophore model in active compounds in the series. The built model selected three variables (G2U, RDF115m, RDF155m) among the 653 AlvaDesc molecular descriptors, with a r2 value of 0.87 and a Q2 cv for cross-validation equal to 0.82. The three variables were mostly associated with the direction of symmetry and the likelihood of discovering massive atoms at great distances. The evaluated molecules exhibited a good correlation between experimental and predicted data, indicating that the IC50 value of the structure MK2 was related to the interatomic distances of 15.5 Å between bromine and chloro substituents. Furthermore, the molecules in the series with the highest activity were those with enhanced second component symmetry directional index from the 3D representation, which included the structures MK5 and MK6. RESULT: Additionally, a pharmacophore hypothesis was developed and validated using the decoy Schrodinger dataset, with an ROC score of 0.87 and an HHRR 1 fitness score that ranged from 2.783 to 3.00. The MK series exhibited a significant blood-brain barrier (BBB) permeability, according to exploratory analyses and in silico projections, and almost all analogues were expected to have strong BBB permeability. CONCLUSION: Further DFT research revealed that electrostatics were important in the interactions with MAO-B.

Alkaloid extract of seed Citrullus colocynthis as novel green inhibitor for mild steel corrosion in one molar HCl acid solution: DFT and MC/MD approaches.

The study was designed to explore the corrosion prevention capabilities of Citrullus colocynthis seeds alkaloid-rich extract (CSEA) on MS in a 1 M HCl environment by use of electrochemical and theoretical methods. Notably, Electrochemical Impedance Spectroscopy (EIS) and potentiodynamic polarization were used to probe the impact of immersion time and temperature. Energy-dispersive X-ray spectroscopy (EDX) and spanning electron microscopy (SEM) were used to confirm the presence of a protective layer on the substrate surface. Density functional theory (DFT) method was used to optimize the investigated species by use of B3LYP/6-31 + G(d, p) level of theory. The global and local quantum chemical reactivity descriptors were calculated to explore the inhibition corrosion efficiency and to identify the most favorable sites for electrophilic and nucleophilic attacks. Monte Carlo (MC) and molecular dynamics simulation (MDS) methods were used to study the interactions between corrosion inhibitor and metal surface. Noteworthy, results showed that CSEA exhibited an impressive inhibition efficiency, which reached 94.3% with a concentration of 2 g/L at 298 K. Potentiodynamic polarization revealed that the extract acted as a mixed-type inhibitor. Nyquist graphs showed that charge-transfer resistance and dæouble-layer capacitance both rised with increasing CSEA concentration, suggesting better inhibition efficiency. Notably, the Langmuir adsorption isotherm is well-aligned with the adsorption of inhibitor compounds. Importantly, all aforementioned theoretical methods were in agreement with the experimental findings. The outcome of the present work supported using Citrullus colocynthis seeds alkaloid-rich extract as ecofriendly agents to prevent corrosion.

Adsorption of Methylene Blue Dye and Analysis of Two Clays: A Study of Kinetics, Thermodynamics, and Modeling with DFT, MD, and MC Simulations.

The purpose of this research was to learn more about the primary and secondary properties of Moroccan natural clay in an effort to better investigate innovative adsorbents and gain access to an ideal adsorption system. Scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy analysis (SEM-EDX) and X-ray fluorescence were employed for identification. SEM revealed clay grains, including tiny particles and unevenly shaped sticks. First- and second-order rate laws, representing two distinct kinetic models, were applied in the kinetic approach. Adsorption of dye MB onto natural clay was studied, and the results agreed with the 2 s order model. The significant correlation coefficients support the inference that the adsorption process was governed by the Langmuir model. Subsequent DFT analyses demonstrated that the methylene blue dye's HOMO and LUMO surfaces are dispersed across most of the dye's components, pointing to a strong interaction with the clay. To determine how the dye might be adsorbed onto the clay, we employed quantum descriptors to locate its most nucleophilic and electrophilic centers. Endothermic reactions are evident during the MB adsorption process on clay, as indicated by the positive values of ΔH0 and ΔS0 (70.49 kJ mol-1of RC and 84.19 kJ mol-1 of OC and 10.45 J mol-1 K-1 of RC and 12.68 mol-1 K-1 of OC, respectively). Additionally dye molecules on the adsorbent exhibit a higher order of distribution than in the solution, indicating that the adsorption process is spontaneous.

Unraveling the electronic influence and nature of covalent bonding of aryl and alkyl radicals on the B12N12 nanocage cluster.

Carbon nanocage structures such as fullerene, nanotubes, nanocapsules, nanopolyhedra, cones, cubes, and onions have been reported since the discovery of C60, and they offer tremendous promise for investigating materials of low dimensions in an isolated environment. Boron Nitride (BN) nanomaterials such a: nanotubes, nanocapsules, nanoparticles, and clusters have been described in several studies and are predicted to be useful as electronic devices, high heat-resistance semiconductors, nanocables, insulator lubricants, and gas storage materials. The interaction, and electronic of octahedral B12N12 nanocage cluster covalently modified from the attachment of alkyl and aryl radicals were analyzed using Density Functional Theory calculations. The work discusses for the first time to our knowledge the complete investigation of the impact of the grafted aryl and alkyl groups on the electronic, bang gap, and density of states on the B12N12. Furthermore, this is the first complete description of these radicals attaching to a surface of B12N12 nanocage cluster.

A Combined Experimental and Computational (DFT, RDF, MC and MD) Investigation of Epoxy Resin as a Potential Corrosion Inhibitor for Mild Steel in a 0.5 M H2SO4 Environment.

In this work, a tetrafunctional epoxy resin entitled 2,3,4,5-tetraglycidyloxy pentanal (TGP) was tested and investigated as a potential corrosion inhibitor for mild steel (MS) in 0.5 M H2SO4 solution. The corrosion inhibition process for mild steel was employed alongside various techniques, such as potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS), temperature effect (TE), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS) and theoretical approaches (DFT, MC, RDF and MD). Further, the corrosion efficacies obtained at the optimum concentration (10-3 M of the TGP) were 85.5% (EIS) and 88.6% (PDP), respectively. The PDP results indicated that the TGP tetrafunctional epoxy resin acted the same as an anodic inhibitor type in 0.5 M H2SO4 solution. SEM and EDS analyses found that the protective layer formed on the MS electrode surface in the presence of TGP could prevent the attack of the sulfur ions. The DFT calculation provided more information regarding the reactivity, geometric properties and the active centers of the corrosion inhibitory efficiency of the tested epoxy resin. RDF, MC and MD simulations showed that the investigated inhibitory resin have a maximum inhibition efficiency in 0.5 M H2SO4 solution.