Magnesium Molybdate: An Efficient Nanosorbent for Methylene Blue Cationic Dye Removal from Aqueous Solutions.

The removal of methylene blue (MB) cationic dye from aqueous solutions was investigated by applying magnesium molybdate (β-MgMoO) as a nanosorbent. The β-MgMoO was synthesized through a simple, rapid, and efficient method. The MB dye removal process was optimized by evaluating various parameters such as temperature, contact time, nanosorbent dosage, pH, and initial cationic dye concentration.

Regeneration and Single Stage Batch Adsorber Design for Efficient Basic Blue-41 Dye Removal by Porous Clay Heterostructures Prepared from Al13 Montmorillonite and Pillared Derivatives.

Porous clay heterostructures are a hybrid precursor between the pillaring process and organoclays. In this study, the organoclay was substituted by an aluminium intercalated species clay or pillared alumina clays. A porous clay heterostructure was successfully achieved from an aluminium intercalated species clay, due to the easy exchange of the aluminium species by the cosurfactant and silica species.

First mesomorphic and DFT characterizations for 3- (or 4-) -alkanoyloxy benzoic acids and their optical applications.

New liquid crystalline hydrogen bonded 3- (or 4)--alkanoyloxy benzoic acids were synthesized and probed theoretically and experimentally. The molecular structures of these compounds were elucidated by proton NMR, carbon-13 NMR and elemental analyses. Differential scanning calorimetry (DSC) was used to investigate the thermal and mesomorphic properties of all the symmetrical dimers that bearing identical alkanoyloxy chains.

Enhancement Properties of Zr Modified Porous Clay Heterostructures for Adsorption of Basic-Blue 41 Dye: Equilibrium, Regeneration, and Single Batch Design Adsorber.

Zirconium porous clay heterostructures (Zr-PCH) were synthesized using intercalated clay minerals by zirconium species with different contents of zirconium. The presence of zirconium and silica species was confirmed by X-ray diffraction, X-ray fluorescence, and magic-angle spinning nuclear magnetic resonance. The insertion of zirconium improved the thermal stability, the specific surface area with a maximum of 950 m/g, and the acidity concentration of 0.

Novel Imidazole Liquid Crystals; Experimental and Computational Approaches.

The liquid crystalline materials named ()-4-(2-(4-oxo-5,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl)hydrazineylidene)methyl)phenyl and 4-(alkoxy)benzoate, , were synthesized and their mesomorphic behaviors were examined. The chemical structures of the produced compounds were confirmed by Fourier-transform infrared spectroscopy (FT-IR), NMR, and elemental analysis. Differential scanning calorimetry (DSC) and polarized optical microscopy were used to investigate the mesomorphic properties of designed heterocyclic derivatives.

Novel sulphonic acid liquid crystal derivatives: experimental, computational and optoelectrical characterizations.

A novel liquid crystal homologous series based on the benzene sulphonic acid moiety, namely ()-4-((4-((4-(alkoxy)benzoyl)oxy)benzylidene)amino)benzenesulfonic acid (Sn), was synthesized and examined different experimental and theoretical measurements. The four synthesized members have terminally connected alkoxy chain groups, which vary between 6 and 12 carbons. FT-IR and NMR spectroscopy, as well as elemental analyses, were used to confirm their molecular structures.

Experimental and Theoretical Investigations of Three-Ring Ester/Azomethine Materials.

New three-ring ester/azomethine homologues series, (E)-4-((4-hydroxybenzylidene)amino)phenyl 4-(alkoxy)benzoate , were prepared and their properties were investigated experimentally and theoretically. FT-IR, NMR, and elemental analyses were used to confirm the chemical structures of the synthesized compounds. The mesomorphic activities of the planned homologues were evaluated using differential scanning calorimetry (DSC) and polarized optical microscopy.

A novel cyclic dinuclear gold(I) complex induces anticancer activity an oxidative stress-mediated intrinsic apoptotic pathway in MDA-MB-231 cancer cells.

A new dinuclear cyclic gold(I) complex [Au(DCyPA)](PF), 1, based on bis[2-(dicyclohexylphosphano)ethyl]amine (DCyPA) has been synthesized and characterized by elemental analysis, IR and NMR spectroscopy, and X-ray crystallography. In the dinuclear complex cation [Au(DCyPA)], the two gold(I) ions are bridged by the ligand bis[2-(dicyclohexylphosphano)ethyl]amine (DCyPA) giving rise to a 16-membered ring centrosymmetric metallacycle. The cytotoxicity of the complex was evaluated against the triple-negative human breast cancer cells MDA-MB-231.

Synthesis, Phase Behavior and Computational Simulations of a Pyridyl-Based Liquid Crystal System.

A homologous set of liquid crystalline materials () bearing Schiff base/ester linkages were prepared and investigated via experimental and theoretical techniques. Terminal flexible groups of different chain lengths were connected to the end of phenylbenzoate unit while the other end of molecules was attached to the heterocyclic pyridine moiety. The molecular structures of the designed molecules were evaluated by FT-IR, NMR spectroscopic analyses, whereas their mesomorphic properties were investigated by polarized optical microscopy (POM) and differential scanning calorimetry (DSC).

Al and Zr Porous Clay Heterostructures as Removal Agents of Basic Blue-41 Dye from an Artificially Polluted Solution: Regeneration Properties and Batch Design.

The removal of Basic Blue-41 dye molecules was carried out by using two doped porous clay heterostructures by aluminum (Al) or zirconium (Zr) species. The proposed method of synthesis showed its efficiency, starting from Al or Zr intercalated hydrolyzed species, prior to its reaction with dodecylamine (C amine) and tetraethyl orthosilicate (TEOS) as a silica source. The intercalated precursors and their porous clay heterostructures (PCH) derivatives were characterized by different techniques.

Spectral characterization, thermochemical studies, periodic SAPT calculations and detailed quantum mechanical profiling various physico-chemical properties of 3,4-dichlorodiuron.

A set of experimental and computational techniques have been applied for the understanding of fundamental spectroscopic and reactive properties of 3-(3,4-dichlorophenyl)-1,1-dimethylurea (diuron) compound. Experimental techniques employed in this study encompassed spectroscopic characterization via IR and Raman approaches, while optical properties were studied by measurements of UV/Vis spectra. The thermogravimetric analysis was also studied in order to analyze the stability of diuron.

Silver-loaded graphene as an effective SERS substrate for clotrimazole detection: DFT and spectroscopic studies.

Vibrational infrared, Raman and surface-enhanced Raman scattering (SERS) spectra of clotrimazole (CTZ) were documented and evaluated. Density-functional theory, B3LYP/6-311++G(d,p), approach was implemented to identify the possible conformations, develop the electrostatic potential map, evaluate frontier molecular orbitals and calculate the vibrational spectra of the target compound. The silver-loaded graphene was shown to be an effective SERS substrate for CTZ trace detection.

Spectroscopic study of 2-methylindole and 3-methylindole: Solvents interactions and DFT studies.

The interaction between the 2- and 3-methylindole derivatives has been studied using spectroscopic technique and molecular modeling. Solvent polarity was found to play a great role in the interaction with acetonitrile showing greatest interaction with indole derivatives but less hydrogen bonding contribution. Good agreement was found between the models used for the analysis of experimental data and the theoretical calculations.

Dimethylphosphinate bridged binuclear Rh(i) catalysts for the alkoxycarbonylation of aromatic C-H bonds.

A variety of binuclear rhodium(i) complexes featuring two bridging dimethylphosphinate ligands ((CH)PO) have been prepared and tested in the alkoxycarbonylation of aromatic C-H bonds. The complex [Rh(μ-κO,O'-(CH)PO)(cod)] has been prepared by a reaction of [Rh(μ-MeO)(cod)] with 2 equivalents of dimethylphosphinic acid. Binuclear complexes [Rh(μ-κO,O'-(CH)PO)(CO)L] (L = PPh, P(OMe)Ph and P(OPh)) were obtained by carbonylation of the related mononuclear complexes [Rh(κO-(CH)PO)(cod)(L)], which were prepared in situ by the reaction of [Rh(μ-κO,O'-(CH)PO)(cod)] with 2 equivalents of L.

Molecular conformational analysis, vibrational spectra, NBO, NLO, HOMO-LUMO and molecular docking studies of ethyl 3-(E)-(anthracen-9-yl)prop-2-enoate based on density functional theory calculations.

FT-IR and FT-Raman spectra of ethyl 3-(E)-(anthracen-9-yl)prop-2-enoate were recorded and analyzed. The conformational behavior of the molecule was also investigated. The vibrational wavenumbers were calculated using DFT quantum chemical calculations.