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Novel epoxy resin (E)/CNW nanocomposite coatings were developed with different total contents of rare-earth doped aluminate nanoparticles (REA NPs). The produced epoxy-cellulose nanowhiskers-rare earth doped aluminate nanoparticles (E-CNW-REA) coatings were applied onto mild steel. The epoxy/CNW nanocomposite coatings were characterized by X-ray fluorescence analysis (XRF), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDXA), transmission electron microscope (TEM) and infrared spectra (FT-IR). Both colorimetric properties and transparency of the nanocomposite coatings were proved by exploring UV–Vis absorption spectroscopy and CIE Lab parameters. The hardness and superhydrophobic properties were also explored. The photoluminescent transparent coatings showed an excitation at 365 nm, and a bright green emission wavelength at 517 nm under UV light. The corrosion protection performance of the coated mild steel samples soaked in an aqueous solution of sodium chloride (3.5%) was investigated using electrochemical impedance spectroscopy (EIS). The coatings with CNW were found to have anti-corrosion properties. Moreover, the nanocomposite coating with CNW (1 w%) was monitored to exhibit the most pronounced long-persistent photoluminescence for 60 min in the dark. The photoluminescent coatings exhibited highly durable long-lasting phosphorescence. Thus, the current strategy can be considered as a simple promising technology for industrial production of anti-corrosive, superhydrophobic and long-persistent phosphorescent.

A new carbazole chromophore conjugated with substituted thiazolidine-4-one (CzPT) was synthesized by applying the Knoevenagel reaction between 3,6-diformyl-N-hexylcarbazole and ethyl 2-aceto-2-(5-oxo-3-phenylthiazolidin-2-ylidene)acetate. The chemical structure of the new derivative (CzPT) was elucidated by spectral studies. The CzPT absorption spectra in different solvents exhibited a red shift for λmax by increasing solvent polarity. Bands at 430-474 nm appeared and were attributed to intramolecular charge transfer with high π-π* characteristics. CzPT fluorescence spectra exhibited a red shift after increasing the solvent polarity. To understand the Stokes' shift ( ∆ν¯) behaviour of the CzPT derivative referring to the polarity of solvents, Lippert-Mataga and linear solvation-energy relationship (LSER) models were employed in which the LSER exhibited respectable results compared with Lippert-Mataga (r2 = 0.9707). Moreover, time-dependent density functional theory absorption spectra in hexane and dimethylformamide showed that λmax had a major contribution in the highest occupied molecular orbital to lowest unoccupied molecular orbital transition in both solvents. In addition, the reduced uniformity of crystal features may lead to dislocation or anomalous arrangement of crystals with irregular spacing, which automatically enhances the optical properties of such crystals.

Novel copper complexes were prepared from acetanilide derivatives and deliberately characterized. The molar ratio obtained was 1:1 through neutral bi-dentate mode of bonding for ligands. Square-planer and distorted octahedral were the geometries proposed based on UV–Vis and EPR spectra. Isotropic and anisotropic parameters were estimated for well hyperfine splitting curves. Through applying crystal explorer 3.1 software package, Hirshfeld surface analysis was carried out. The dnorm as well as 2D fingerprint plots were demonstrated for molecule within crystal packing system. Conformational analysis was executed for all tested compounds. Frontier orbital patterns, iso-surface maps and ESP array plots were built upon optimized structures. QSAR parameters suggest the successful catalytic uses for new complexes, which may be evidenced for their calcination oxides. After calcination for complexes, the CuO was yielded and fully characterized. XRD patterns and SEM images signify the superior properties of the oxide obtained from Cu(II) to HL3 complex. Such oxide was used to synthesize biodiesel from suitable frying waste oils. Its physical features appeared match strongly with ASTM-D6751-02-standards (American Society for Testing and Materials) for detailed standards and specifications for biodiesel mixed with middle distilled fuels.

A novel series of Ni(II)-Schiff base complexes were synthesized from five hydrazide derivatives. All new synthesizes were fully characterized applying analytical and spectral techniques. 1:1 molar-ratio (M:L) was the main ratio isolated that represented by neutral bi-dentate mode of bonding. Square-planer configuration was the only structural formula proposed for all faintly-colored Ni(II) complexes. Such structural forms were supported by UV–Vis data as well as diamagnetic characteristic. All investigated compounds were configured to reach optimum forms by Gaussian09 program under RTD-B3LYP-FC method. Also, HyperChem (8.1) program was implemented towards Ni(II) complexes to extract QSAR parameters after energy-minimization. Fundamental data were obtained after computational execution, among that which offer a good expectation for Ni(II)-5c, Ni(II)-5d and Ni(II)-5e complexes in aimed application field (therapeutic). MOE-docking approach was considered for all Ni(II) complexes versus 3s7s protein, to signify inhibition-characteristic and rank that. The interaction parameters presented Ni(II)-5c, Ni(II)-5d and Ni(II)-5e complexes, as a best anti-tumor inhibitors, which exactly appeared in laboratory screening.

Fluorescent mesogenic compounds have been reported as suitable materials for electronic displays with low energy consumption. Aromatic nucleophilic substitution (SNAr) reactions have been extremely para selective on various pentafluorophenyl derivatives, which is ideal to build up fluorescent calamitic (rod-like) liquid crystals. In the current study, we report the use of SNAr strategy toward the synthesis of emissive low molecular mass organogels (LMMOs) with mesogenic phases. The synthesis of these new cholesteryloxy-substituted fluorinated terphenyls was carried out through decarboxylative cross-coupling reaction catalyzed by copper iodide, followed by the application of SNAr chemistry. The produced organogelator was obtained in excellent purity and high yield starting from aryl iodides and pentafluorobenzoate. A series of asymmetric fluorinated terphenyls were synthesized with different terminal alkoxides. The molecular structures were studied by elemental analysis, 1H, 13C and 19F NMR, and infrared spectroscopic methods. The liquid crystalline phases were explored by differential scan calorimeter (DSC) and optical polarizing microscopy (POM) demonstrating at least one mesogenic phase. The absorbance and fluorescence spectral curves exhibited solvatochromic properties. The morphological properties were studied by scan electron microscope (SEM), which showed nanofibrous scaffolds generated from the assembly of cholesteryloxy-substituted terphenyls. This self-assembly process was supported by π-stack packing and van der Waals forces.

New Ca(II) and Mg(II) complexes were prepared from kinetin hormone at slightly basic medium. The isolated complexes were characterized by analytical and spectral (IR, Raman & 1H NMR) techniques to reach the most fitted chemical formulae. So simple molar ratio was suggested (1M:1L), which corresponds to lower molecular weights. According to spectral data, neutral bidentate mode of bonding was proposed for kinetin ligand, through N7and N10 donors. DFT method under valence double-zeta basis set in Gaussian 09, the compounds were optimized and their computational files were exported. Moreover, Fukui indices were also calculated by Materials Studio package, to extract global softness and electrophilicity features. All exported physical indexes as well as electrostatic potential maps, assert on mode of bonding and reflect the superiority of complexes in their features, specifically Mg(II) complex. Unit-cell for the tested compounds were drawn to put a simple view about their packing system within the crystal. In-silico assay was performed by drug-likeness software and Molecular Operating Environmental module. Drug-likeness parameters represent distinguish characteristics of kinetin and the two complexes at all. MOE-docking approach was performed towards co-crystal proteins as 1D8M, 1UKM and 5CJ8 that belong to collagen-inhibitors as well as 2UY5 as kinetin-protein itself. Potential interaction validity excreted data and patterns that clarify the excellent role of Mg(II) complex in controlling collagen-inhibitors. A promising future may be expected strongly for anti-aging cosmetic role of such kinetin-complex.

The condensation reaction of 3-oxo-N-(pyridine-2-yl)butanamide and 4-chlorobenzo hydrazide yields a new Schiff base ligand which was characterized to be a mixture of tautomer forms. Two new Cu(II) complexes were prepared from chloride or acetate salt and then characterized to recognize the effect of conjugated anion nature on the chemical formulae of complexes. IR, UV–Vis, ESR, EDX, SEM, TEM and XRD were used to analyze the two complexes. Two discriminating modes were appeared, mono-basic bidentate within square-planer geometry and di-basic tridentate within octahedral geometry. Hamiltonian factors and field vector obtained from ESR spectra, assert on octahedral and square-planer geometries. The two complexes appeared nano-crystalline with different morphology and their particle-sizes were in nanometer range. In order to determine the ionization constants for the ligand and stability constants of the complex in solution, potentiometric studies were performed. Molecular modeling was executed by advanced programs to confirm some aspects. Important parameters and maps were obtained and promising biological efficiency of the ligand, is strongly expected. Properties of molecular surface contact inside crystal packing, were evaluated by Crystal Explorer program. Oxygen and hydrogen atoms play a good role in contact efficiency between crystal molecules. Antimicrobial, antioxidant and antitumor efficiency of all compounds were examined and the ligand achieved excellent superiority. In-silico assay was carried out by MOE-docking approach for confirmation and comparison with in-vitro results. Two tautomer forms of Schiff base ligand exhibited excellent inhibition towards 1cca and 2h80 co-crystal proteins. The high conformity and credibility of in-silico and in-vitro results may be concluded.

Ten new pyridine linked various substituted thiazole hybrids through (hydrazonomethyl)phenoxy-acetamide spacer were synthesized. The synthetic strategy was based on the reaction of the precursor 2-(4-((2-carbamothioylhydrazono)methyl)phenoxy)-N-(pyridin-2-yl)acetamide (3) with various α-halogenated carbonyl compounds (namely; phenacyl bromides, ethyl bromoacetate, diethyl bromomalonate and 3-chloropentane-2,4-dione). Moreover, the cytotoxicity properties of the synthesized compounds have been studied against liver carcinoma (HepG2), laryngeal carcinoma (Hep-2), prostate cancer (PC3), breast cancer (MCF-7) and normal fibroblast cells (WI38). The pyridine-thiazole compounds 7 and 10 revealed promising anticancer activity against MCF-7 and HepG2 cell lines with IC50 values in the range 5.36–8.76 μM compared to the activity of 5-fluorouracil. Docking study provided valuable insights for binding sites of the synthesized compounds with Rho-associated protein kinase (ROCK-1).

A simple green strategy was efficiently used for quantitative solvent-free synthesis of Cd (II) and Zn (II) complexes by using ball milling technique. The produced complexes were illustrated by using various spectroscopic (1H &13C NMR, IR, EDX, TEM, SEM) and analytical techniques. The octahedral geometry was proposed for such diamagnetic complexes having 1:2 (M:L) molar ratio through mono-negative tri-dentate binding mode. Conformational study was carried out by applying DFT, to predict the optimized configuration for the tested compounds. Surface properties were studied by using Crystal explorer 3.1 software as well as VESTA package. The molecular packing was appeared strong and closely contact within the ligand and Zn(II) complex crystals. The 2D-fingerprint plots displayed the favourable contribution of carbon and oxygen atoms in packing systems. Moreover, the in-vitro antimicrobial assay via MIC technique revealed the moderate or ineffective behaviour predominantly. Such was confirmed through docking simulation approach. The antioxidant assay displayed a promising behaviour in scavenging free radicals that appeared obviously with the two complexes. Also, antitumor assay towards HCT-116 cell line reveals the effectiveness of the two complexes. Finally, the kinetic parameters for Zn (II) were evaluated by applying cyclic voltammetry technique in the absence/presence of ligand using a glassy carbon electrode.