In the present work, the complexes of orthohydroxyacetophenone azine ligand with Mn (II) and Pd (II) ions was prepared and characterized by different physicochemical techniques. The identification methods include Infrared-spectroscopy, magnetic moment, electronic spectra, X-ray powder diffraction, scanning electron microscopy and thermal analysis. From the data of the prepared complexes, the orthohydroxyacetophenone azine ligand chelates acts as a bi -dentate via oxygen and nitrogen atoms of imine and phenolic groups, respectively. Electronic spectra, magnetic properties and electronic spin resonance of the prepared samples indicate that it has an octahedral and square planar geometric structure for Mn(II) and Pd (II) complexes, respectively. The number, nature, and locations of water molecules are discussed through the results of thermal analysis, which confirms the presence of two coordinated water molecules. From the thermodynamic values, the high values of the activation energies reflect the highly thermal stability of the prepared complex and the negative values of the entropy of activation indicate that the decomposition reactions proceed with a lower rate than the normal ones. The SEM micrographs of metal complex shows an elongated and highly dispersed particles that form large agglomerates in which narrow distributed particles are uniformly distributed in the crystalline lattice of the ligand. Docking was performed for the ligand and its complexes with Mn(II) and Pd(II) ions on the dihydrofolate reductase (DHFR) in a trial to predict their mode of action as anticancer drugs. Docking studies show the high activity of the palladium complex compared to the manganese complex. This behavior complex confirmed by the highly active surface area of Pd (II) complex which obtained from the XRD data.

This study deals with the results obtained on monitoring and assessment of water samples collected from ten villages overlook Bahr Saif Canal in Menoufia governorate and also we will deal with ten samples for domestic water in each village. it was also extended to the other neighboring villages within an area of almost 38 Km2. However, it should be emphasized this. The whole study was indeed triggered by early scattered measurements on water samples from ten villages under study on Jan 2019 to Jan 2020 seasonally and also by the medical survey which was carried out on some patients from villagers shown relatively high percentage of people with liver and kidney disease. This early measurements showed that the quality of this water was not as it should have been. When this study started on Jan 2019 the first trip for sampling started on winter 2019. However, the study will be divided to 3 sections. Section 1 will deal with sampling and monitoring, section 2 will deal with assessment and third section in will deal with the treatment for some domestic water.

Recycling of waste materials into useful products is promising strategy for environmental protection. Eggshell is one of the globally produced huge wastes (≈ 8 million ton/year). In this work, calcium oxide nanocrystals (CaO-NCs) were recycled via calcination of chicken eggshell at 1150oC for 2h. A novel nanocomposite made of loading of palladium nanoparticles on calcium oxide surface (Pd-NPs@CaO-NCs) is successfully fabricated through solid-solid interaction. The materials were characterized using different physicochemical techniques, Fourier transform infrared spectroscopy (FT-IR),ultraviolet-visible spectroscopy (UV-Vis), photoluminescence (PL) analysis, scanning electron microscope (SEM), high resolution transmittance electron microscope (HR-TEM) and X-ray photoelectron spectroscopy (XPS). The study explores the ability of the materials for photocatalytic detoxification of crystal violet dye as pollutant model. The effect of operational conditions such as catalyst dose, initial dye concentration, irradiation time, temperature and pH has been tested. The optimum conditions for crystal violet photocatalytic degradation in the presence of Pd@CaO were the mild conditions and natural pH. Control experiments studied the effect of sunlight in the absence of catalyst and the effect of catalyst in the absence of sun light does not provide the significant removal exhibited in the presence of catalyst under solar irradiation.

Cement bypass flue dust (CBFD) used as an alkaline activator for some pozzolanic materials such as water cooled iron slag (WCIS) and fly ash (FA). Cement bypass flue dust (CBFD) is industrial byproduct comprises of a high percentage of free lime which reacts with pozzolanic material to form hydration products such as calcium silicate hydrate (CSH) and calcium aluminosilicate hydrate (CASH). The degree of hydration measured by studying mechanical properties such as compressive strength at different curing times. In addition to, hydration products characterized using XRD, DTA, SEM and FTIR techniques. The hydration kinetics studied by the determination of free lime content at each curing times. The results indicate to that the hardened pastes made of WCIS-CBFD (Mix-I) and WCIS-CH (Mix-II) possess higher compressive strength than those made of FA-CBFD (Mix-III) and FA-CH (Mix-IV) at the different curing ages; this is due to the higher pozzolanic activity of water Cooled iron slag (WCIS) than that of fly ash (FA). The main hydration products identified are calcium silicate hydrate (CSH) and calcium aluminosilicate hydrate (CASH). SEM micrographs indicate that the hardened pastes made of WCIS-CBFD and WCIS-CH show a more compact structure; this is due to formation excessive amounts of calcium silicate hydrate (Gel) and calcium aluminosilicate hydrate from the reaction of amorphous silica and alumina present in WCIS with the free lime from cement bypass flue dust and calcium hydroxide.

The complexing properties of 2-Hydroxy-1- Naphthoic Acid (HNA)with cadmium(II) were investigated pH-metrically at 25°C , at ionic strength of 0.1 mol dm-3 (NaNO3) and in 50% dioxane–water mixture. Stoichiometry and stability constants for the complexes formed are reported. The ternary complexes M(HNA) L ((HNA =2-hydroxy-1- naphthoic acid, HL = amino acid) are formed by a simultaneous mechanism. The stabilities of ternary complexes are quantitatively compared with their corresponding binary complexes in terms of ∆ logK values. The concentration distribution of the various complex species in solution has been evaluated as a function of pH.

Raman (3700-50 cm-1) and infrared (4000–200 cm-1) spectra of 2-Hydroxy-5-nitropyridine (HNP; C5H4N2O3) have been recorded in the solid phase. In addition, the 1H, 13C and 15N NMR spectra of HNP were obtained in DMSO-d6. As a result of intramolecular proton transfer from hydroxy group to adjacent pyridine nitrogen atom, two tautomeric form (keto and enol) were investigated. Quantum mechanical calculations based on density functional theory (DFT; B3LYP, WB97XD and MPW1PW91) were carried out utilizing a variety of basis sets up to 6-311++G(d,p). The energy difference ranged from 0.857‒1.345 kcal/mol favors the keto tautomeric form in agreement with the result of spectral analysis. Moreover, NMR chemical shifts (1H and 13C) were predicted using GIAO-DFT B3LYP calculation at 6-311++G(d, p) basis set with solvent effects using IEF-PCM method. The calculated values of chemical shift and coupling constants (JHH) of keto tautomer better correlate to those experimentally observed rather than the disfavored enol tautomer in agreement with the current quantum mechanical calculations. A complete assignment of the observed infrared and Raman bands were reported herein using the calculated vibrational frequencies and their infrared intensities and Raman activities. The vibrational spectral interpretations have been also supported by normal coordinate analysis and potential energy distributions (PEDs). Finally, barriers to internal rotation of nitro group were calculated from a relaxed potential energy surface (PES) scan using B3LYP /6-311++G(d,p) calculations. The results are reported herein and compared with X-ray structural parameters.

The Raman (3500−100 cm-1) and infrared (4000−400 cm-1) spectra of solid 4-methyl-2-hydroxyquiloline (C10H9NO, MHQ) have been recorded. Owing to the hydroxy-keto tautomerism and rotation of methyl group around C4–C13 bond, six structures (1–6) were hypothetically proposed. Full geometry optimization followed by frequency calculations were performed for structures 1–6 using the DFT methods including B3LYP, ωB97XD and mPW1PW91 combined with basis sets up to 6-311+G(2d,p). In addition, 1H and 13C NMR chemical shifts (δ, ppm) in CDCl3 and DMSO were estimated utilizing GIAO approach and IEF-PCM solvation model. The computational outcomes favor the oxo tautomer, 4-methylquinolin-2(1H)-one (MQO) with a methyl group in staggered conformation to C4–C5 bond (structure 5). However, structures 1–4 and 6 were excluded as a result of the predicted high energy difference (2.20‒14.41 kcal/ mol), besides an imaginary torsion wavenumber obtained for structures 2, 4 and 6 (transition states). These results agree with the experimental infrared and Raman data, along with the observed/calculated 1H and 13C NMR chemical shifts. A complete assignment of the observed infrared/Raman bands for MHQ to their corresponding vibration modes were precisely reported herein aided by the calculated wavenumbers and their IR intensities/Raman activities and verified with the results of the normal coordinate analysis. Aided by a relaxed potential energy surface scan, the barrier to internal rotation of the methyl group of 2.28 kcal/mol predicted from B3LYP/6-311+(2d,p) calculations.

New metal complexes of Schiff base ligand derived from isatin and 4-aminoantipyrine (IAAP) with Co(II), Ni(II), Cu(II) and Ce(III) were prepared, and characterized by analytical and different spectroscopic techniques. On the basis of these characterizations, it was revealed that Schiff base ligands acts as a neutral tridentate ONO with octahedral geometry around metal ion. The synthesized Schiff base and its metal complexes were tested for their antibacterial, antifungal, and cytotoxic activities. The activity data show that metal complexes possessed a broad spectrum of activity against some investigated microbial species and potent cytotoxicity effect against growth of colon carcinoma cell (HCT-116) and Mouse Myelogenous leukemia carcinoma (M-NFS-60) compared to (IAAP) ligand. Moreover, the corrosion inhibition of carbon steel in HCl by some metal complexes using weight loss method was tested indicating that the metal complexes can act as corrosion inhibitors.

New homo binuclear Ag(I), Co(II), Ni(II), Cu(II) and Cd(II) complexes of 4-amino-N-(6-chloro-2-pyrazinyl) benzene sulfonamide sodium (known as sulfaclozine sodium) abbreviated as Na-H2L have been synthesized in aqueous solution and fully characterized by different techniques included microanalysis, spectral (IR, 1H-NMR, mass and UV–Vis spectroscopies), molar conductance, magnetic susceptibility measurements, thermogravimetric analysis (TGA / DTG and DTA), powder X‐ray diffraction (XRD), scanning electron microscopy (SEM). Correlation of spectroscopic and analytical data revealed that Na-H2L coordinates with the metal ions through two chelating centers; namely the pyrazine ring nitrogen and the sulfonamide nitrogen indicating its behavior as a bidentate ligand. These complexes are characterized with a dimeric structure having the general formula; [M2(H2L)2X2].nH2O where {M = Ag; X = H2O and n=2½} and {M = Co(II), Ni(II), Cu(II) and Cd(II); X = Cl and n=0}. Moreover, all the complexes were found to have tetrahedral geometry except Cu(II) complex which has a square planar one. Thermal stability of the complexes in comparison to free ligand has been studied and the different activation thermo‐kinetic parameters, ΔE*, ΔH*, ΔS* and ΔG* of the various decomposition steps were determined. For all metal complexes, crystallite size, dislocation density, number of crystallites and stacking fault were calculated using XRD while, the surface morphology was studied via SEM. The ligand and its metal complexes were screened for in vitro antibacterial, antifungal and cytotoxic activity against different species of bacteria, fungi and human breast cancer (MCF-7 cells), respectively to evaluate their biological activity.

The present investigation relates to the new method of preparing Schiff base of 4-(2-Hydroxy-1,2-diphenyl-ethylideneamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one as well as the preparation of metallic compounds with certain ions such as (Co (II), Cd (II), La (III), Gd (III)) in normal and nano-size and their biological applications of their ability to treat colon and breast cancer cells without affecting normal cells. These synthesized compounds have been characterized using different analytical techniques including physicochemical studies such as elemental analysis, electrical conductivity, ultraviolet, visible, infrared, nuclear magnetic resonance (NMR), mass spectrometry, magnetic and thermal studies as well as imagining using transmission electron microscopy (TEM). In vitro, the anti-cancer activity of these synthesized compounds was investigated and their mechanism of action was detected. The results proved that these compounds have the anti-cancer activity against colon cancer (Caco-2) and breast cancer (MCF-7) cell lines at very low concentrations up to 8.27 mg/ml. It was found that the Cd (II) compound showed the highest selectivity against cancer cells without affecting the normal (Vero) cells with selective index (SI) values about 62 times for breast cancer cells and about 51 times for colon cancer cells.

This work summarizes synthesis of some metal complexes and mixed ligand complexes of a novel sulfonamide Schiff base ligand (HL) resulted from the condensation of sulfametrole [N'-(4-methoxy-1,2,5-thiadiazol-3-yl)]sulfanilamide and p-hydroxy-benzaldehyde as a primary ligand and glycine as a secondary ligand. The metal complexes and mixed ligand complexes of HL Schiff base ligand were synthesized and characterized using different physico-chemical studies as elemental analyses, mass spectra, conductivity measurement, IR spectra, 1H NMR spectra, UV-vis Spectra, solid reflectance, magnetic susceptibility, thermal analyses (TGA and DTA) and their microbial and anticancer activities. The spectroscopic data of the complexes suggest their 1:2(L1:M) complex structures and 1:2:2(L1:L2:M) mixed ligand complex structures, where L1=HL and L2=glycine. Also, the spectroscopic studies suggested the octahedral structure for all complexes. The synthesized Schiff base and its metal complexes were screened for their antibacterial, antifungal and anticancer activity. The activity data shows that the metal complexes and mixed ligand complexes exhibited promising microbial and anticancer activities than their parent HL Schiff base ligand, also the data shows that the mixed ligand complexes more effective than the metal complexes.

Pyrano[2,3-c]pyrazole (AMPC) ligand prepared and characterization. new copper complex CuIIAMPC was characterized by different tools. The mode of metal-binding shows that the copper binds with the ligand through the nitrogen atoms of the amino and cyanide groups. The copper complex has been used in homogenous oxidation of pyrogallol in the presence of a green oxidant H2O2. values of the kinetic parameters were obtained Km = 17.1mM, kcat= 0.0089S-1 and kcat/Km = 0.523 M-1S-1. The optical energy band gap of indirect E_g2^opt and direct E_g1^opttransition and Urbach energy EU were obtained. Density functional theory (B3LYP-6-31G(d)) was performed to study the effect of understanding the interaction model of the complex with zeolite. The QSPR was calculated depending on: optimization geometries, frontier molecular orbitals (FMOs), thermodynamic parameters, global and local chemical reactivities, dual, multi and group philicty were discussed for synthesized compounds, using DFT\B3LYP with 6- 31G* level of theory. The molecular electrostatic potentials (MEPs) were plotted to elucidation an interaction manner of synthesized compounds with the receptor. The NLOs manners were elucidated via 1st and 2nd hyperpolarizabilities. The charge transport mechanism was predicted based on ionization optional (IP) and bond dissociation enthalpy (BDE), which used for investigation autoxidation properties.

A novel series of solid Co(II), Ni(II), Cu(II) and Zn(II) chelates of the sulpha drug Schiff base ligand N-(6-chloropyrazin-2-yl)-4-{[(E)-(2-hydroxynaphthalen-1-yl)methylidene] amino}benzenesulfonamide, (CPHNMABS) derived from condensation of sulphachloropyrazine and 2-hydroxy-1 naphthaldehyde were synthesized. The structures of the complexes were determined by Elemental and thermal analyses, 1HNMR IR, UV-Vis, ESR and Mass spectroscopy, molar conductance, and magnetic studies. The obtaiend results show that the most metal (II) complexes are octahedral structures but few have square planer geometry. 3D modeling and the cluster calculations proved that the optimized (C=N)azomethine bond length elongated due to its coordination in I, IV, VII and X complexes. The Cu nanocomplexes were prepared in different media (EtOH, Cetyltrimethylammonium-bromide (CTAB), Malva Parviflora (MP) and Spinacia Oleracea (SO) and characterized by Transmission electron microscope (TEM) images and XRD pattern. The electrical properties studies indicated that the semi conducting properties of Cu nanocomplex XIII > Cu nano-complexe VII. The Cu nanocomplexes were tested as an antitumor agent towards Hepatocellular carcinoma cell line (HepG-2) and compared with cis-platin. The antitumor data revealed that the Cu nanocomplex (SO) XIV is more active than Cu nanocomplex(CTAB) XIII > cis-platin . The results of DNA cleavage studies showed that important role of Cu nanocomplex in isolated DNA cleavage reaction. The Cu nanocomplex(CTAB) changed supercoiled DNA into open circular DNA. Therefore, The Cu nano complex (CTAB) XIII may be used as antitumor drugs in vivo to prevent the DNA replication in the tumor cells and to suppress the cancer for further increasing. The studies of molecular docking of the free ligand and its Cu nanocomplex (EtOH) VII were reported and the results of this study have widened the scope of developing these sulphachloropyrazine compounds as promising antitumor drugs. Also, the antibacterial and antifungal activities towards ligand, its metal and its Cu nanocomplexes have been tested. The Cu nanocomplex XV showed the highest activity.

Nano structure metal complexes of Eu (III) and La (III) with two different nitrogen donor tridentate ligands: N-(2-Aminoethyl)-1,3-propanediamine “AEPD = L1” and 1-(2-Aminoethyl)piperazine “AEPz = L2”, were prepared. All synthesized compounds were identified and confirmed by elemental analyses, molar conductivity and spectral analyses (UV–Visible, IR and mass). Conductance measurement indicates that all the complexes are non-electrolytic in nature and the complexes were isolated in 1:1 molar ratio (metal: ligand). Thermal decomposition profiles were consistent with the proposed formulations. The ligands behave as a tridentate ligand through three nitrogen centers of donation. The nano-size was investigated by using transmission electron microscopy (TEM). The geometric structure properties were analyzed using density functional theory (DFT) for ligands and their Lanthanum (III) complexes. The complexes were screened against some bacteria strains, hepatocellular cell line and diphenylhydrazine free radical. The molecular docking active sites interactions were evaluated.