Density Functional Molecular Dynamics Simulations Research Articles

Experimental and DFT study of Cu(II) removed by Na-montmorillonite.

The experimental and theoretical studies on the adsorption of Cu(II) on the surface of Na-montmorillonite (Na-Mt) were reported. Effects of batch adsorption experimental parameters were studied. Density functional theory and molecular dynamics simulations were used to study the adsorption of Cu(II) on montmorillonite (001) surface. The adsorption reached equilibrium within 80 min and the adsorption capacity was 35.23 mg·g-1 at 25 °C. The adsorption data of Cu(II) were consistent with pseudo-second-order kinetics and Langmuir isotherm models. The adsorption process was dominated by physical adsorption (Ea was 37.08 kJ·mol-1) with spontaneous endothermic behavior. The influence of coexisting cations on the adsorption capacity of Cu(II) was Mg(II) > Co(II) > Ca(II) > Na(I). The simulation results demonstrated that there were no significant differences in the adsorption energy of Cu(II) at the four adsorption sites on the montmorillonite (001) surface. Cu(II) had more electron transfer than Na(I). The diffusion coefficient of Cu(II) in the aqueous solution system containing montmorillonite was 0.85×10-10 m2·s-1. Considerable amounts of Cu(II) ions were adsorbed at a distance of 0.26 and 2.25 Å from the montmorillonite (001) surface. The simulation results provided strong supporting evidence for experimental conclusions.

Experimental and Theoretical Studies of the Corrosion Inhibition Performance of a Quaternary Phosphonium-Based Ionic Liquid for Mild Steel in HCl Medium

The corrosion inhibition performance of a quaternary phosphonium-based ionic liquid, i.e., hexadecyltriphenylphosphonium bromide (HPP), on mild steel in 1 M HCl solution was investigated by electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization (PDP) methods. The surface characterization of mild steel was examined by scanning electron microscopy with energy-dispersive X-ray spectroscopy (SEM-EDS). The results revealed that the inhibition efficiency increases with its increasing concentration, and it can reach up to 99.1% at the concentration of 0.07 mM HPP. PDP data showed that the absorption of HPP conformed to Langmuir adsorption, which served as a mixed-type inhibitor, involving chemisorption and physisorption. SEM analysis confirmed the formation of barrier film on the metal surface, inhibiting the acid attack. Moreover, density functional theory (DFT) calculations and molecular dynamics (MD) simulations were conducted to elucidate the adsorption mechanism of inhibitor molecules on the mild steel surface. A match between the experimental and theoretical findings was evidenced.

Evaluation of the corrosion inhibition of mild steel by newly synthesized imidazo[1,2-a]pyridine derivatives: experimental and theoretical investigation

In the pickling industry, corrosion can deteriorate the quality of equipment and supplies, causing financial losses and safety threats. Therefore, it has become crucial to develop novel corrosion inhibitors that are bioactive, efficient, affordable, medium-acid soluble, and ecologically safe to protect mild steel during industrial cleaning. In this work, three newly synthesized imidazo[1,2-a]pyridine derivatives were characterized by various spectroscopic techniques. The studied compounds were evaluated as corrosion inhibitors for mild steel in 1 M HCl medium using weight-loss, potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS) techniques. The imidazopyridine derivatives showed excellent anticorrosion performance, their inhibitory efficiencies increased with the increase of inhibitors concentration and evolved in the following order: Imd2 (98.1%) >Imd1 (96.5%) >Imd3 (95.3%). This order was justified by the presence of two chlorine atoms in the ortho position of the Imd2 structure. The three Imd derivatives obeyed to the Langmuir isotherm, this explained the formation of an organic monolayer on the steel surface indicated by the scanning electron microscope (SEM) and the atomic force microscope (AFM). In addition, density functional theory (DFT) and molecular dynamics (MD) simulations were performed to reveal the anticorrosion mechanism. The present study illustrates at the microscopic level how mild steel resists corrosion and ensures the safety of pickling.

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.

Molecular Structure, Dynamics, and Vibrational Spectroscopy of the Acetylene:Ammonia (1:1) Plastic Co-Crystal at Titan Conditions

The Saturnian moon Titan has a thick, organic-rich atmosphere, and condensed phases of small organic molecules are anticipated to be stable on its surface. Of particular importance are crystalline phases of organics, known as cryominerals, which can play important roles in surface chemistry and geological processes on Titan. Many of these cryominerals could exhibit rich phase behavior, especially multicomponent cryominerals whose component molecules have multiple solid phases. One such cryomineral is the acetylene:ammonia (1:1) co-crystal, and here we use density functional theory-based ab initio molecular dynamics simulations to quantify its structure and dynamics at Titan conditions. We show that the acetylene:ammonia (1:1) co-crystal is a plastic co-crystal (or rotator phase) at Titan conditions because the ammonia molecules are orientationally disordered. Moreover, the ammonia molecules within this co-crystal rotate on picosecond time scales, and this rotation is accompanied by the breakage and reformation of hydrogen bonds between the ammonia hydrogens and the π-system of acetylene. The robustness of our predictions is supported by comparing the predictions of two density functional approximations at different levels of theory, as well as through the prediction of infrared and Raman spectra that agree well with experimental measurements. We anticipate that these results will aid in understanding geochemistry on the surface of Titan.

Ab initio path integral Monte Carlo simulations of hydrogen snapshots at warm dense matter conditions.

We combine ab initio path integral Monte Carlo (PIMC) simulations with fixed ion configurations from density functional theory molecular dynamics (DFT-MD) simulations to solve the electronic problem for hydrogen under warm dense matter conditions [Böhme et al., Phys. Rev. Lett. 129, 066402 (2022)0031-900710.1103/PhysRevLett.129.066402]. The problem of path collapse due to the Coulomb attraction is avoided by utilizing the pair approximation, which is compared against the simpler Kelbg pair potential. We find very favorable convergence behavior towards the former. Since we do not impose any nodal restrictions, our PIMC simulations are afflicted with the notorious fermion sign problem, which we analyze in detail. While computationally demanding, our results constitute an exact benchmark for other methods and approximations within DFT. Our setup gives us the unique capability to study important properties of warm dense hydrogen such as the electronic static density response and exchange-correlation kernel without any model assumptions, which will be very valuable for a variety of applications such as the interpretation of experiments and the development of new XC functionals.

Manipulating Organic Semiconductor Morphology with Visible Light

AbstractA method is presented to manipulate the final morphology of roll‐to‐roll slot‐die coated poly(3‐hexylthiophene) (P3HT) by optically exciting the p‐type polymer in solution while coating. These results provide a comprehensive picture of the entire knowledge chain, from demonstrating how to apply the authors’ method to a fundamental understanding of the changes in morphology and physical properties induced by exciting P3HT while coating. By combining results from density functional theory and molecular dynamics simulations with a variety of X‐ray experiments, absorption spectroscopy, and THz spectroscopy, the relationship between morphology and physical properties of the thin film is demonstrated. Specifically, in P3HT films excited with light during deposition, changes in crystallinity and texture with more face‐on orientation and increased out‐of‐plane charge mobility are observed.

Self-Catalytic Ternary Compounds for Efficient Synthesis of High-Quality Boron Nitride Nanotubes.

The large-scale synthesis of high-quality boron nitride nanotubes (BNNTs) has attracted considerable interests due to their applications in nanocomposites, thermal management, and so on. Despite decades of development, efficient preparation of high-quality BNNTs, which relies on the effective design of precursors and catalysts and deep insights into the catalytic mechanisms, is still urgently needed. Here, a self-catalytic process is designed to grow high-quality BNNTs using ternary W-B-Li compounds. W-B-Li compounds provide boron source and catalyst for BNNTs growth. High-quality BNNTs are successfully obtained via this approach. Density functional theory-based molecular dynamics (DFT-MD) simulations demonstrate that the Li intercalation into the lattice of W2 B5 promotes the formation of W-B-Li liquid and facilitates the compound evaporation for efficient BNNTs growth. This work demonstrates a high-efficient self-catalytic growth of high-quality BNNTs via ternary W-B-Li compounds, providing a new understanding of high-quality BNNTs growth.

Extraordinary corrosion inhibition efficiency of omeprazole in 1 M HCl solution: Experimental and theoretical investigation

Omeprazole (OL) as a green and efficient drug corrosion inhibitor was first investigated for the corrosion inhibition of Q235 carbon steel at 298, 308, and 318 K. Open circuit potential, Tafel, electrochemical impedance spectroscopy, and weight loss were used to evaluate the inhibition performance toward Q235 carbon steel in HCl medium. The results showed that OL exhibited excellent corrosion protection to carbon steel at different temperatures because of forming the compact and ordered OL adsorption film on Q235 surface. Especially, the inhibition efficiency increased to 96.11%, 95.12%, and 94.04% for 40‐mg/L OL in Tafel at 298, 308, and 318 K. Meanwhile, N–Fe and S–Fe bonds determined from X‐ray photoelectron spectroscopy revealed the multiple anchoring interactions between steel and OL with S and N atoms as the active sites. Density functional theory and molecular dynamics simulations showed the low energy gap and high adsorption energy values, besides the radial distribution function (RDF) indicating the strong chemical sorption of OL on Fe surface, which proved the superior corrosion inhibition efficiency of OL at a molecular or atomic level.

Three-Electron Two-Centered Bond and Single-Electron Transfer Mechanism of Water Splitting via a Copper–Bipyridine Complex

We report the atomistic and electronic details of the mechanistic pathway of the oxygen-oxygen bond formation catalyzed by a copper-2,2'-bipyridine complex. Density functional theory-based molecular dynamics simulations and enhanced sampling methods were employed for this study. The thermodynamics and electronic structure of the oxygen-oxygen bond formation are presented in this study by considering the cis-bishydroxo, [CuIII(bpy)(OH)2]+, and cis-(hydroxo)oxo, [CuIV(bpy)(OH)(═O)]+, complexes as active catalysts. In the cis-bishydroxo complex, the hydroxide transfer requires a higher kinetic barrier than the proton transfer process. In the case of [CuIV(bpy)(OH)(═O)]+, the proton transfer requires a higher free energy than the hydroxide one. The peroxide bond formation is thermodynamically favorable for the [CuIV(bpy)(OH)(═O)]+ complex compared with the other. The hydroxide ion is transferred to one of the Cu-OH moieties, and the proton is transferred to the solvent. The free energy barrier for this migration is higher than that for the former transfer. From the analysis of molecular orbitals, it is found that the electron density is primarily present on the water molecules near the active sites in the highest occupied molecular orbital (HOMO) state and lowest unoccupied molecular orbital (LUMO) of the ligands. Natural bond orbital (NBO) analysis reveals the electron transfer process during the oxygen-oxygen bond formation. The σ*Cu(dxz)-O(p) orbitals are involved in the oxygen-oxygen bond formation. During the bond formation, three-electron two-centered (3e--2C) bonds are observed in [CuIII(bpy)(OH)2]+ during the transfer of the hydroxide before the formation of the oxygen-oxygen bond.

Exploring the adsorption behavior of molecular hydrogen on CHA-zeolite by comparing the performance of various force field methods.

Molecular hydrogen (H2) adsorption plays a crucial role in numerous applications, including hydrogen storage and purification processes. Understanding the interaction of H2 with porous materials is essential for designing efficient adsorption systems. In this study, we investigate H2 adsorption on CHA-zeolite using a combination of density functional theory (DFT) and force field-based molecular dynamics (MD) simulations. Firstly, we employ DFT calculations to explore the energetic properties and adsorption sites of H2 on the CHA-zeolite framework. The electronic structure and binding energies of H2 in various adsorption configurations are analyzed, providing valuable insights into the nature of the adsorption process. Subsequently, force field methods are employed to perform extensive MD simulations, allowing us to study the dynamic behavior of H2 molecules adsorbed on the CHA-zeolite surface. The trajectory analysis provides information on the diffusion mechanisms and mobility of H2 within the porous structure, shedding light on the transport properties of the adsorbed gas. Furthermore, the combination of DFT and MD results enables us to validate and refine the force field parameters used in simulations, improving the accuracy of the model, and enhancing our understanding of the H2-CHA interactions. Our comprehensive investigation into molecular hydrogen adsorption on CHA-zeolite using density functional theory and molecular dynamics simulations yields valuable insights into the fundamental aspects of the adsorption process. These findings contribute to the development of advanced hydrogen storage and separation technologies, paving the way for efficient and sustainable energy applications.

Theoretical studies of phosphorene as a drug delivery nanocarrier for fluorouracil.

The interactions between phosphorene nanosheets (PNSs) and 5-fluorouracil (FLU) were explored using the density functional theory (DFT) method and molecular dynamics (MD) simulations. DFT calculations were performed utilizing M06-2X functional and the 6-31G(d,p) basis set in both gas and solvent phases. Results showed that the FLU molecule is adsorbed horizontally on the PNS surface with an adsorption energy (Eads) of -18.64 kcal mol-1. The energy gap (Eg) between the highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO, respectively) of PNS remains constant after the adsorption process. The adsorption behavior of PNS is not affected by carbon and nitrogen doping. The dynamical behavior of PNS-FLU was studied at T = 298, 310, and 326 K reminiscent of room temperature, body temperature, and temperature of the tumor after exposure to 808 nm laser radiation, respectively. The D value decreases significantly after the equilibration of all systems so that the equilibrated value of D is about 1.1 × 10-6, 4.0 × 10-8, and 5.0 × 10-9 cm2 s-1 at T = 298, 310, and 326 K, respectively. About 60 FLU molecules can be adsorbed on both sides of each PNS, indicating its high loading capacity. PMF calculations demonstrated that the release of FLU from PNS is not spontaneous, which is favorable from a sustained drug delivery point of view.

Sodium dodecyl sulfate (SDS) as an effective corrosion inhibitor for Mg-8Li-3Al alloy in aqueous NaCl: A combined experimental and theoretical investigation

The corrosion inhibition behavior of Mg-8Li-3Al alloy in NaCl solution with sodium dodecyl sulfate (SDS) was investigated by hydrogen analysis, scanning electron microscopy (SEM), electrochemical test, scanning Kelvin probe force microscopy (SKPFM) and computational methods. Results showed that the corrosion resistance of Mg-8Li-3Al alloy in NaCl solution was effectively improved with SDS. The SEM and SKPFM results confirmed a dense, 200 nm-thick SDS-adsorbed layer had formed on the alloy surface. The separation energy ∆ E gap and adsorption energy E ads of SDS on the Mg surface were calculated by density functional theory and molecular dynamics simulations, respectively. And the corrosion inhibition mechanism was hypothesized and described.

Design of high polarization low switching barrier hybrid improper ferroelectric perovskite oxide superlattices.

Hybrid improper ferroelectricity is a useful tool to design ABO3/A'BO3 polar superlattices from non polar building blocks. In this study, we have designed high polarization-low switching barrier hybrid improper ferroelectric superlattices with efficient polarization, and polarization-magnetization switching properties above room temperature, using density functional theory and ab initio molecular dynamics simulations. Superlattices with a chemical formula of (AAlO3)m/(A'AlO3)n, where m/n = 1/1, 1/3, 3/1, 1/5 and 5/1, A, A' = Lanthanide and Y cations are considered to outline the design principles behind polarization switching and (LaFeO3)3/(CeFeO3)1 is investigated for polarization-magnetization switching. We find that the unconventional switching paths via out-of-phase rotation QR- (a0a0c-) and tilt precession QTP always yield lower switching barrier compared to those via in-phase rotation QR+ (a0a0c+) and tilt QT (a-a-c0) of BO6 octahedra. Results from ab initio molecular dynamics simulations estimate the temperature at which the lowest energy barrier can be overcome. It is possible to tune the polarization switching barrier by tuning the tolerance factor, A,A' cation radius mismatch and super lattice periodicity. For switching via QR-, the switching barrier varies exponentially with rotation angle, indicating how high switching barrier is expected for systems, away from cubic symmetry. We provide a recipe to overcome such a bottleneck by tuning superlattice periodicity. Finally, we have proposed the multiferroic device application concept through a proposed polarization-temperature hysteresis loop and magnetization switching.

Intrinsic auxeticity and mechanical anisotropy of Si9C15 siligraphene.

Graphene-like two-dimensional (2D) silicon carbide or siligraphene has attracted remarkable attention, owing to its fascinating physical properties. Nevertheless, the first high-quality siligraphene, i.e. monolayer Si9C15, was synthesised very recently, which exhibits an excellent semiconducting behaviour. In this work, we investigate the mechanical properties of Si9C15 siligraphene by using atomistic simulations including density functional theory (DFT) calculations and molecular dynamics (MD) simulations. Both methods confirm the existence of intrinsic negative Poisson's ratios in Si9C15 siligraphene, which, as illustrated by MD simulations, is attributed to the tension-induced de-wrinkling behaviours of its intrinsic rippled configuration. Different de-wrinkling behaviours are observed in different directions of Si9C15 siligraphene, which result in the anisotropy of its auxetic properties. The fracture properties of Si9C15 siligraphene are similarly anisotropic, but relatively large fracture strains are observed in different orientations, indicating the stretchability of Si9C15 siligraphene. The stretchability together with the strain-sensitive bandgap of Si9C15 siligraphene observed in DFT calculations indicates the effectiveness of strain engineering in modulating its electronic properties. The combination of unique auxetic properties, excellent mechanical properties and tunable electronic properties may make Si9C15 siligraphene a novel 2D material with multifunctional applications.

Controlling surface cation segregation in a double perovskite for oxygen anion transport in high temperature energy conversion devices.

Double perovskite materials have shown promising applications as an electrode in solid oxide fuel cells and Li-air batteries for oxygen reduction, evolution, and transport. However, degradation of the material due to cation migration to the surface, forming secondary phases, poses an existential bottleneck in materials development. Herein, a theoretical approach combining density functional theory and molecular dynamics simulations is presented to study the Ba-cation segregation in a double perovskite NdBaCo2O5+δ. Solutions to circumvent segregation at the molecular level are presented in two different forms by applying strain and introducing dopants in the structure. On applying compressive strain or Ca as a dopant in the NBCO structure, segregation is estimated to reduce significantly. A more direct way of estimating cation segregation is proposed in MD simulations, wherein the counting of the cations migrating from the sub-surface layers to the surface provided a reliable theoretical assessment of the level of cation segregation.

Experimental and theoretical insights into the structure and molecular dynamics of 2,3,3',4'-tetramethoxy-trans-stilbene - a chemopreventive agent.

The methoxy analogue of a trans-stilbene compound - 2,3,3',4'-tetramethoxy-trans-stilbene - was selected to characterize its crystallographic structure, intermolecular interactions and molecular dynamics. The sample was studied using single-crystal X-ray diffraction (XRD), infrared spectroscopy (FT-IR), liquid and solid-state 1H and 13C nuclear magnetic resonance (NMR) and quasielastic neutron scattering (QENS). The compound crystallized in the orthorhombic Pbca space group. The experimental methods were supported by theoretical calculations, density functional theory (plane-wave DFT) and molecular dynamics simulations (MD) methods. Combining several experimental and simulation techniques allowed the detailed analysis of molecular reorientations and provided a consistent picture of the molecular dynamics. The internal molecular mobility of the studied compound can be associated with the reorientational dynamics of four methyl groups. Interestingly, a large diversity of the energy barriers was observed - one methyl group reoriented across low activation barriers (∼3 kJ mol-1), while three methyl groups exhibited a high activation energy (10-14 kJ mol-1) and they are characterised by very different correlation times differing by almost two orders of magnitude at room temperature. The intramolecular interactions mainly influence the activation barriers.

Atomically thin two-dimensional hybrid perovskites using hydrophobic superalkali cations with tunable electron transition type.

The direct band gaps of two-dimensional (2D) metal halide perovskites can be tuned via component engineering, but their electron transition type hardly changes. Herein, atomically thin (C5NH6)2MX4 (M = Ge, Sn, Pb; X = Cl, Br, I) hybrid perovskites with hydrophobic superalkali cations were systematically explored using high-throughput hybrid density functional calculations and ab initio molecular dynamics simulations. We found that the electron transition between the M and X atoms was converted into that between the C5NH6 parts and X atoms via X change in the 2D (C5NH6)2MX4 perovskites. Negative formation energy, stable thermodynamic and kinetic properties, sharp valence bands, and tunable direct band gaps were obtained for the 2D perovskites. A power conversion efficiency (PCE) of 32.54% was obtained in theory for the passivated cubic NH2CHNH2PbI3 (FAPbI3) perovskite containing the 2D (C5NH6)2PbI4 perovskite. The hybrid Pb-free (C5NH6)2SnI4 perovskite with a direct bandgap of 1.56 eV may be viewed as a potential passivation material for perovskite devices. Moreover, the C5NH6 cations and X atoms show different hydrogen bonding interactions, which can be extended to other atomically thin organic-inorganic hybrid perovskites.

Au- and Ag-nanoparticles interaction with fibrin protein molecules

The interactions of Au- and Ag-nanospheres with fibrin molecules have been investigated using Monte Carlo, density functional theory and molecular dynamics simulations. The negative adsorption energies were recorded whenever fibrin molecules got adsorbed onto either Au- or Ag-nanospheres. Au(55) and Ag(55) nanospheres recorded the most energetically stable adsorption energies of -3.00 and -3.27 eV respectively. Binding distances between the terminal functional group atoms and either Au- or Ag-nanospheres were estimated using the radial distribution functions. Au-H showed shortest bond lengths of 2.37, 2.47, 2.57, and 2.37 Å respectively for Au(19), Au(38), Au(55), and Au(79) nanospheres. Likewise, Ag-H registered the shortest bond lengths of 2.11, 2.45, 2.57, 2.47 Å respectively for Ag(19), Ag(38), Ag(55), and Ag(79) nanospheres. The mean square displacement and diffusion coefficient constants were also used to probe the possibility of H, C, N, and O atoms diffusion into the Au- and Ag-nanospheres matrices. All H, C, N, and O atoms were found to diffuse readily in Au-nanospheres compared to Ag-nanospheres. Au(55) recorded the highest diffusion coefficient constants for the H, C, and N atoms. Ag(79) registered the highest diffusion coefficient constants for H, C, N, and O atoms.

Some bis (3-(4-nitrophenyl)acrylamide derivatives: Synthesis, characterization, DFT, antioxidant, antimicrobial properties, molecular docking and molecular dynamics simulation studies

Alzheimer's disease, which is a progressive neurologic disorder, is the most common form of dementia. Although there are various treatment options for Alzheimer’s disease, there is no definite treatment for this disease yet. In this study it was aimed to investigate the treatment potentials of three bis(3-(4-nitrophenyl)acrylamide) derivatives, two of which are known and one is new, for Alzheimer's disease. The study consists of three parts; in the first part of the study, synthesis and characterization studies of the investigated compounds were carried out. In the characterization of the compounds, IR, 1H-NMR, 13C-NMR, LC-MS and elemental analysis techniques were used. In the second part of the study, the compounds were investigated computationally with the assistance of various computational techniques including density functional theory (DFT) calculations, molecular docking and molecular dynamics simulations. In this part, binding free energy calculations were also performed on the investigated compounds. Results of computational studies showed that synthesized compounds interacted with AChE effectively and can be promising structures as AChE inhibitors. In the last part of the study, antioxidant and antimicrobial properties of the compounds were investigated. Antioxidant activities were determined by DPPH˙ and ABTS˙⁺ radical scavenging methods. According to the DPPH˙ test, the most active compound was found to be 2, while the most active compound was found to be 3 according to the ABTS⁺ test, showing that these methods for antioxidant assay were not significantly correlated with each other. On the other hand, the results of the antimicrobial activity tests showed that compound 3 was the most active compound, which exhibited both antioxidant and antimicrobial activity.