Density Functional Theory (DFT) with B3LYP hybrid exchange-correlation functional and 3-21G basis set and semi-empirical methods (PM3) were used to calculate the energies (total energy, binding energy (Eb), molecular orbital energy (EHOMO-ELUMO), heat of formation (?Hf)) and vibrational spectra for some Tellurium (IV) compounds containing cycloctadienyl group which can use as ligands with some transition metals or essential metals of periodic table at optimized geometrical structures.

Quantum dots (QDs) of zinc sulfide (ZnS) was prepared by chemical reaction with different potential of hydrogen (pH) and used to fabricate organic quantum dot hybrid junction device. The optical properties of QDs were characterized by ultraviolet-visible (UV-Vis.) and photoluminescence (PL) spectrometer. The results show that the prepared QDs were nanocrystalline with defects formation. The energy gap (E_g)calculated from PL were 3.64, 3.53 and 3.35 eV for pH=8, 10 and 12 respectively. This decreasing of energy gaps is results of the effect the pH solution increases, which in turn leads to the shifted of the PL spectrum toward red shifted, which makes the energy bands at surface states are shallow ban

Biosorption of cadmium ions from simulated wastewater using rice husk was studied with initial concentration of 25 mg/l. Equilibrium isotherm was studied using Langmuir, Freundlich, BET and Timken models. The results show that the Freundlich isotherm is the best fit model to describe this process with high determination coefficient equals to 0.983. There was a good compliance between the experimental and theoretical results. Highest removal efficiency 97% was obtained at 2.5g of adsorbent, pH 6 and contact time 100 min.

Due to the broad range uses of chromium for industrial purposes, besides its carcinogenic effect, an efficient, cost effective removal method should be obtained. In this study, cow bones as a cheap raw material were utilized to produce active carbon (CBAC) by physiochemical activation, which was characterized using: SEM to investigate surface morphology and BET to estimate the specific surface area. The best surface area of CBAC was 595.9 m²/gm which was prepared at 600 ^ᵒC activation temperature and impregnation ratio of 1:1.5. CBAC was used in aqueous chromium ions adsorption. The investigated factors and their ranges are: initial concentration (10-50 mg/L), adsorption time (30-300 min), temperature (20-50

Investigation of mesomorphic properties of new 1,3,4-thiadiazolines (which are synthesised via many steps in Scheme 1) was carried out in this study. These compounds are designed to have a heterocyclic unit, a carboxylate linkage group and a polar ether chain at the end of the molecule adjacent to the benzene ring, which enhance the dipolar interactions forces (varied from one to eight carbons) to investigate the association properties of their phases. The structure of the target compounds and the intermediates were confirmed by 1H NMR, 13C NMR, mass and FTIR spectral techniques. Polarised microscopic studies revealed that all the compounds in the series exhibited enantiotropic liquid crystalline properties. This was further confirmed using

In the present study benzofuran based chalcones 1 (a, b) are synthesized by condensing aromatic aldehydes with 2-acetylbenzofuran in the presence suitable base. These chalcones are very useful precursors for the synthesis of pyrazoline, isoxazoline, pyrmidine, cyclohexenone and indazole derivatives. All these compounds are characterized by their melting points, FTIR and 1 HMNR (for some of them) spectral dat

This research included the preparation of 2-mercaptobenzoxazole (N1) by the reaction of ortho-aminophenol with carbon disulfide in an alcoholic potassium hydroxide solution. The 2-mercapto benzoxazole (N1) was then treated with hydrazine to obtain the 2-hydrazino benzoxazole (N2). A number of hydrazones (N3-N5) were prepared through the reaction of N2 with different benzaldehydes. The compound (N6) was also prepared whereby the ring closing of hydrazone (N3) using chloroacetylchloride, while the compound (N7) was prepared by treating 2-hydrazino benzoxazole with acetylacetone. When the compound (N1) was treated with formaldehyde, it afforded the compound (N8). Also, the N9 was obtained from the reaction of N1 with chloroacetic acid in th