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.
Heterocyclic systems, which are essential in medicinal chemistry due to their promising cytotoxic activity, are one of the most important families of organic molecules found in nature or produced in the laboratory. As a result of coupling N-(4-nitrophenyl)-3-oxo-butanamide (3) using thiourea, indole-3-carboxaldehyde, or piperonal, the pyrimidine derivatives (5a and 5b) were produced. Furthermore, pyrimidine 9 was synthesized by reacting thiophene-2-carboxaldehyde with ethyl cyanoacetate and urea with potassium carbonate as a catalyst. The chalcones 11a and 11b were synthesized by reacting equal molar quantities of 1-naphthaldehy
... Show MoreThe aim of this study is modeling the transport of industrial wastewater in sandy soil by using finite element method. A washing technique was used to remove the industrial wastewater from the soil. The washing technique applied with an efficient hydraulic gradient to help in transport of contaminant mass by advection. Also, the mass transport equation used in modeling the transport of industrial wastewater from soil includes the sorption and chemical reactions. The sandy soil samples obtained from Al-Najaf Governorate/Iraq. The wastewater contaminant was obtained from Al- Musyiebelectricity power plant. The soil samples were synthetically contaminated with four percentages of 10, 20, 30 and 40% of the contaminant and these percentages calc
... Show MoreSchiff base (methyl 6-(2- (4-hydroxyphenyl) -2- (1-phenyl ethyl ideneamino) acetamido) -3, 3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0] heptane-2-carboxylate)Co(II), Ni(II), Cu (II), Zn (II), and Hg(II)] ions were employed to make certain complexes. Metal analysis M percent, elemental chemical analysis (C.H.N.S), and other standard physico-chemical methods were used. Magnetic susceptibility, conductometric measurements, FT-IR and UV-visible Spectra were used to identified. Theoretical treatment of the generated complexes in the gas phase was performed using the (hyperchem-8.07) program for molecular mechanics and semi-empirical computations. The (PM3) approach was used to determine the heat of formation (ΔH˚f), binding energy (ΔEb), an
... Show MoreThe study was conducted to assess the attitude and awareness of a sample of people regarding the indiscriminate slaughter and its effects on health and the environment compared with slaughtering in a slaughterhouse. The sample consisted of 120 persons from six equal professional groups contacted with the butchery labour (livestock keeper, truck driver, butcher, veterinarian, shopkeeper and consumer). The age ranged 22-76 years old, mean 52±10 years, lived ≥ 5 years in the Baghdad city. The results showed that there is a preference for slaughtering inside the slaughterhouse due to the presence of veterinary examination, slaughtering and preparing meat in a healthy, easy-to-clean places, unlike the indiscriminate sla
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