Bishydrazone ligand and its Zn-complex: synthesis, characterization and estimation of scalability inhibition mitigation effectiveness for API 5L X70 carbon steel in 3.5% NaCl solutions.

Bishydrazone ligand, 2,2'-thiobis(N'-((E)-thiophen-2-ylmethylene) acetohydrazide), H2TTAH and its Zn- complex were prepared and characterized through elemental analysis and various spectroscopic performances as well as (IR, 1H and 13C NMR, mass and (UV-Vis) measurements. The synthesized complex exhibited the molecular formula [Zn2(H2TTAH)(OH)4(C5H5N)3C2H5OH] (Zn-H2TTAH). To assess their potential as anti-corrosion materials, the synthesized particles were assessed for their effectiveness for API 5L X70 C-steel corrosion in a 3.5% NaCl solution using electrochemical methods such as potentiodynamic polarization (PP) and electrochemical impedance spectroscopy (EIS). Additionally, X-ray photoelectron spectroscopy (XPS) was employed to examine the steel surface treated with the tested inhibitors, confirming the establishment of an adsorbed protecting layer. The results obtained from the PP plots indicated that both H2TTAH and Zn-H2TTAH act as mixed-type inhibitors. At a maximum concentration of 1 × 10-4 M, H2TTAH and Zn-H2TTAH exhibited inhibition efficiencies of 93.4% and 96.1%, respectively. The adsorption of these inhibitors on the steel surface followed the Langmuir adsorption isotherm, and it was determined to be chemisorption. DFT calculations were achieved to regulate the electron donation ability of H2TTAH and Zn-H2TTAH molecules. Additionally, Monte Carlo (MC) simulations were conducted to validate the adsorption configurations on the steel surface and gain insight into the corrosion inhibition mechanism facilitated by these molecules.

Synthesis, structural characterization, antioxidant, cytotoxic activities and docking studies of schiff base Cu(II) complexes.

By combining hydrazide with 2-Acetylpyridine, a hydrazone ligand (HL) was successfully created. Several copper (II) salts have been used to create three copper (II) hydrazone complexes (acetate, sulphate, and chloride). The hydrazide ligand and its copper (II) complexes (1-3) were studied via variety of analytical techniques, including elemental analysis, electronic, infrared, UV-vis Spectrum, XRD study, thermal analysis, also molar conductivity amounts. The spectrum results indicate that in all complexes, the ligand exhibits monobasic tridentate behavior. Octahedral geometries were present in all metal complexes. The Coats-Redfern equations were used to compute and describe the dynamics properties of several steps of TGA (Ea, A, ΔH*, ΔS*, and ΔG*). Calculations using the density functional theory (DFT) were done at the molecular studio software toward examine ligands agent's and its complexes' best structures. The MCF-7 in addition to HepG-2 cell lines was resistant to tumor-inducing effects of the copper (II) chelates. The in vitro antioxidant capacities of all complexes have been estimated via DPPH free radical scavenger assays. Furthermore, zones of inhibition length accustomed to test antimicrobial effect of particular complexes in vitro towards Staphylococcus aureus (Gram positive bacteria) E. coli (Gram negative bacteria). Both absorption spectra and viscosity measurements in calf thymus DNA binding have been used to study the complexes. In order to explore docking research of copper (II) chelates, the crystallographic construction of the SARS-active CoV-2's site protein (PDB ID:6XBH) was used (COVID-19) and breast cancer distorted (PDB ID: 3hb5).

Synthesis and characterization of novel dicarbohydrazide derivatives with electrochemical and theoretical approaches as potential corrosion inhibitors for N80 steel in a 3.5% NaCl solution.

Two novel ethanoanthracene-11,12-dicarbohydrazide derivatives N'11,N'12-bis((Z)-4-hydroxybenzylidene)-9,10-dihydro-9,10-ethanoanthracene-11,12-dicarbohydrazide (H2HEH) and N'11,N'12-bis((Z)-4-methoxybenzylidene)-9,10-dihydro-9,10-ethanoanthracene-11,12-dicarbohydrazide (H2MEH) were synthesized and characterized by FT-IR spectroscopy, electronic spectra, and NMR spectroscopy. These two derivatives as novel anticorrosion inhibitors for N80 steel in a 3.5% NaCl solution were studied using electrochemical techniques including potentiodynamic polarization (PP), electrochemical impedance spectroscopy (EIS), and electrochemical frequency modulation (EFM). Corrosion parameters and adsorption isotherms were determined from current-potential diagrams (i.e., Tafel slopes). The impact of temperature and inhibitor concentration on the corrosion performance was studied using the PP method. The PP results suggested mixed-type inhibitors. The inhibition prohibition increased and decreased when the dose was increased and the temperature was increased, respectively. The adsorption of the hydrazides on the N80 exterior followed the Langmuir isotherm. The maximum inhibition proficiency for H2MEH and H2HEH were 93.3% and 92.2%, respectively, at 1 × 10-4 M. Moreover, the investigated surface was studied with the synthesized compounds through X-ray photoelectron spectroscopy (XPS) to confirm the construction of an adsorbed shielding barrier. An evident association was established between the corrosion inhibition proficiency and theoretical variables acquired using the density functional theory (DFT) method and Monte Carlo (MC) simulations. The experimental data were in good agreement with the theoretical results.

Synthesis, spectral characterization, computational calculations and biological activity of complexes designed from NNO donor Schiff-base ligand.

A new series of Co(II), Ni(II) and Cu(II) complexes of (Z)-2-oxo-2-(phenylamino)-N'-(1-(pyridin-2-yl)ethylidene)acetohydrazide (H2OPPAH) have been prepared and characterized by conventional techniques. The spectral data indicated that the ligand acts as neutral or mononegative NNO tridentate. On the basis of magnetic and electronic spectral data an octahedral geometry for Ni(II) and Cu(II) complexes and a tetrahedral geometry for Co(II) complex have been proposed. The molecular modeling using DFT method are drawn showing the bond length, bond angle, chemical reactivity, energy components (kcal/mol) and binding energy (kcal/mol) for all title compounds. The Kinetic parameters were determined for each thermal degradation stages of the ligand and its complexes using Coats-Redfern and Horowitz-Metzger methods. Also, the compounds were screened for antioxidant activity using ABTS free radical, anti-hemolytic, and in vitro cytotoxic assay. H2OPPAH showed the potent antioxidant activity followed by Co(II) and Cu(II) complexes. On the other hand Ni(II) complex exhibited weak antioxidant activity using ABTS free radical and Erlich and strong erythrocyte hemolysis activity.

Synthesis, spectral characterization, molecular modeling and in vitro antibacterial activity of complexes designed from OO, NO and NN donor Schiff-base ligand [corrected].

A new chelating agent, N'-(4-methoxybenzylidene)-2-oxo-2-(phenylamino)acetohydrazide (H2OMPH) and its complexes with Mn(II), Co(II), Ni(II), Cu(II), Zn(II), Hg(II) and U(IV)O2(2+) ions have been prepared and characterized by conventional techniques. The spectral data indicated that the ligand coordinates as neutral bidentate with Cu(II), Mn(II), U(IV)O2(2+) and Hg(II), neutral tridentate with Ni(II), mononegative tridentate with Co(II) and binegative tetradentate with Zn(II) ions. On basis of magnetic and electronic spectral data an octahedral geometry for Mn(II), Co(II) and Ni(II) complexes and a square planar geometry for Cu(II) complex have been proposed and confirmed by applying geometry optimization and conformational analysis. The protonation constants of H2OMPH and the stepwise stability constants of its complexes are calculated at 298, 308 and 318 k as well as their thermodynamic parameters. Also, the Kinetic parameters (Ea, A, ΔH(*), ΔS(*) and ΔG(*)) were determined for each thermal degradation stage of some complexes using Coats-Redfern and Horowitz-Metzger methods. Moreover, the ligand and some complexes were screened for in vitro antibacterial activity against Staphylococcus epidermalies (St. epid); Streptococcus pyagenies (Strp. py.) as Gram +ve bacteria and Escherichia coli (E. coli); Klebsiella spp. (kleb. spp.) as Gram -ve bacteria using inhibition zone diameter.

Structural, spectral, pH-metric and biological studies on mercury (II), cadmium (II) and binuclear zinc (II) complexes of NS donor thiosemicarbazide ligand.

Hg(II), Cd(II) and binuclear Zn(II) complexes derived from the tetradentate N(1)-ethyl-N(2)-(pyridine-2-yl) hydrazine-1, 2-bis (carbothioamide) ligand (H2PET) have been prepared and characterized by conventional techniques. The isolated complexes acquired the formulas, [Hg(HPET)(H2O)2Cl]⋅H2O, [Cd(HPET)Cl] and [Zn2(HPET)(PET)(OAc)]⋅H2O, respectively. IR data revealed that the ligand behaves as monobasic tridentate through (CN)py, (C-S) and new (NC)azomethine(∗) groups in both Hg(II) and Cd(II) complexes. In the binuclear Zn(II) complex, the behavior of ligand contains two types, where H2PET acts as dibasic tetradentate via (CN)py, both deprotonated (C-SH) and the new (NC)azomethine(∗) towards two Zn atoms and also it acts as monobasic tridentate via (CS), deprotonated (C-SH) and (CN)py towards the same Zn atoms. An octahedral geometry for Hg(II) complex and tetrahedral geometry for both Cd(II) and Zn(II) complexes were proposed. The bond lengths, bond angles, HOMO, LUMO and dipole moment have been calculated by DFT using materials studio program to confirm the geometry of ligand and its metal complexes. The association constant of the ligand and the stability constants of its complexes as well as the thermodynamic parameters were calculated by pH metric measurements at 298, 308 and 318K in 50% dioxane-water mixture, respectively. Also, the kinetic and thermodynamic parameters for the different thermal degradation steps of the complexes were determined by Coats-Redfern and Horowitz-Metzger methods. Moreover, the anti-oxidant (using ABTS and DPPH methods), anti-hemolytic, and cytotoxic activities of the compounds have been tested.

Evaluation of the anti-inflammatory and analgesic effects of Cu(II) and Zn(II) complexes derived from 2-(naphthalen-1-yloxy)-N'-(1-(pyridin-2-1)ethylidene) acetohydrazide.

New Cu(II) and Zn(II) complexes of 2-(naphthalen-1-yloxy)-N'-(1-(pyridin-2-yl)ethylidene) acetohydrazide (HA2PNA) have been prepared and characterized by elemental analyses, spectral (IR, UV-visible, ESR and 1H NMR) as well as magnetic and thermal measurements. According to the data, the complexes assigned the formulae: [Cu(A2PNA)2]H2O and [Zn(A2PNA)(OAc)(H2O)], respectively. IR data revealed that the ligand acts as before ONN and after morever ONN mononegative tridentate via deprotonated carbonyl oxygen (CO) and both (CN)imine and (CN)pyridine nitrogen atoms. The bond lengths, bond angles, HOMO, LUMO, dipole moment and charges on the atoms have been calculated by using density functional theory (DFT) at B3LYP level with 6-31G and 6-31G(d,p) basis sets to confirm the geometry of the ligand and the investigated complexes. Also, the kinetic parameters were determined for each thermal degradation stage of the complexes using Coats-Redfern and Horowitz-Metzger methods. Moreover, the complexes have been tested for anti-inflammatory and analgesic activity in rat model of collagen adjuvant arthritis and compared with piroxicam. All the compounds showed a significant anti-inflammatory and analgesic effect versus piroxicam.

Structural, spectral, DFT, pH-metric and biological studies on Cr(III), Mn(II) and Fe(III) complexes of dithione heterocyclic thiosemicarbazide ligand.

Cr(III), Mn(II) and Fe(III) complexes derived from the quadruple potential dithione heterocyclic thiosemicarbazide ligand (H(2)PET) have been prepared and characterized by conventional techniques. The isolated complexes were assigned the formulae, [Cr(HPET)(H(2)O)(2)Cl(2)]·3H(2)O, [Mn(HPET)(H(2)O)Cl](2) and [Fe(HPET)(H(2)O)(2)Cl(2)]·H(2)O, respectively. IR data revealed that the ligand behaves as monobasic bidentate through (C=N)(py) and (C-S) groups in both Cr(III) and Fe(III) complexes. In the binuclear Mn(II) complex, H(2)PET acts as NSNS monobasic tetradente via (C=N)(py), (C-S), (C=S) and the new azomethine, (N=C)(*) groups. An octahedral geometry for all complexes was proposed. The bond lengths, bond angles, HOMO, LUMO and dipole moment have been calculated by DFT using materials studio program to confirm the geometry of H(2)PET and its metal complexes. The ligand association constant and the stability constants of its complexes in addition to the thermodynamic parameters were calculated from pH metrically at 298, 308 and 318°K in 50% dioxane-water mixture, respectively. Also, the kinetic and thermodynamic parameters for the different thermal degradation steps of the complexes were determined by Coats-Redfern and Horowitz-Metzger methods. Moreover, the anti-oxidant (using ABTS and DPPH methods), anti-hemolytic, and cytotoxic activities of the compounds have been tested.

Synthesis, spectroscopic characterization and thermal behavior of metal complexes formed with N'-(1-(4-hydroxyphenyl) ethylidene)-2-oxo-2-(phenylamino) acetohydrazide (H3OPAH).

Complexes of Co(II), Ni(II), Cu(II), Mn(II), Cd(II), Zn(II), Hg(II) and U(IV)O(2)(2+) with N'-(1-(4-hydroxyphenyl) ethylidene)-2-oxo-2-(phenylamino) acetohydrazide (H(3)OPAH) are reported and have been characterized by various spectroscopic techniques like IR, UV-visible, (1)H NMR and ESR as well as magnetic and thermal (TG and DTA) measurements. It is found that the ligand behaves as a neutral bidentate, monoanionic tridentate or tetradentate and dianionic tetradentate. An octahedral geometry for [Mn(H(3)OPAH)(2)Cl(2)], [Co(2)(H(2)OPAH)(2)Cl(2)(H(2)O)(4)] and [(UO(2))(2)(HOPAH)(OAc)(2)(H(2)O)(2)] complexes, a square planar geometry for [Cu(2)(H(2)OPAH)Cl(3)(H(2)O)]H(2)O complex, a tetrahedral structure for [Cd(H(3)OPAH)Cl(2)], [Zn(H(3)OPAH)(OAc)(2)] and [Hg(H(3)OPAH)Cl(2)]H(2)O complexes. The binuclear [Ni(2)(HOPAH)Cl(2)(H(2)O)(2)]H(2)O complex contains a mixed geometry of both tetrahedral and square planar structures. The protonation constants of ligand and stepwise stability constants of its complexes at 298, 308 and 318 K as well as the thermodynamic parameters are being calculated. The bond lengths, bond angles, HOMO, LUMO and dipole moments have been calculated to confirm the geometry of the ligand and the investigated complexes. Also, thermal properties and decomposition kinetics of all compounds are investigated. The interpretation, mathematical analysis and evaluation of kinetic parameters (E(a), A, ΔH, ΔS and ΔG) of all thermal decomposition stages have been evaluated using Coats-Redfern and Horowitz-Metzger methods.

Synthesis, characterization, molecular modeling and antimicrobial activity of 2-(2-(ethylcarbamothioyl)hydrazinyl)-2-oxo-N-phenylacetamide copper complexes.

Six Cu(II) complexes of 2-(2-(ethylcarbamothioyl)hydrazinyl)-2-oxo-N-phenylacetamide (H(3)APET) have been prepared and characterized by elemental analyses, spectral (IR, UV-vis, (1)H NMR and ESR) as well as magnetic and thermal measurements. The data revealed that the ligand acts as ON bidentate, ONS tridentate or ONNS tetradentate forming structure in which each copper atom is a tetrahedral or tetragonal environment. The bond length, bond angle, HOMO, LUMO, dipole moment and charges on the atoms have been calculated to confirm the geometry of the ligand and the investigated complexes. Kinetic parameters were determined for each thermal degradation stage of the Cu(II) complexes using Coats-Redfern and Horowitz-Metzger methods. Moreover, the ligand and its complexes were screened against bacteria Staphylococcus aureus, Escherichia coli, Candida and fungi, Albicans and Aspergillus flavus using the inhibitory zone diameter.