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.
The new compounds synthesized by sequence reactions starting from a reaction of 4-hydroxybenzaldehyde with 1,5-dibromo pentane to produce dialdehyde)I( .Then compound )I( reacted with different aromatic amines to give schiff bases )IIIV(,thereafter added acetyl chloride to schiff bases to yield N-acyl derivatives)VVII(.While1,3-diazetine derivatives)VIII-X( were synthesized from the reaction of N-acyl derivatives with sodium azide.The reaction of thiourea with N-acyl compounds led to formation of thiourea derivatives (XI-XIII).Finally, the pyrimidine compounds )XIV-XVI( were synthesized by ring closure reaction of compounds(XIXIII) with diethyl malonate.The synthesized compounds were characterized by measurements of melting points,FTIR,1H-N
... Show MoreThe toxic lead additives to gasoline are no longer used in many countries around the world. Many other countries are now phasing out the lead in gasoline. Although the lead fuel is still in use in Iraq, several plans are considered to phase out the lead. The use of organic compounds to replace the lead additives in gasoline is considered now as an option in Iraqi refineries. The main objective of this project was preparation of premium gasoline, by blending of gasoline with Alternative additives (alcohol, aromatic) to enhancing octane number of Al-Doura gasoline pool. Improved gasoline was tested by ASTM standard method which includes octane number measuring by CFR engine analyzer. Gasoline pool RON (80) was used and selective components
... Show MoreIn this research Bi2S3 thin films have been prepared on glass substrates using chemical spray pyrolysis method at substrate temperature (300oC) and molarity (0.015) mol. Structural and optical properties of the thin films above have been studied; XRD analysis demonstrated that the Bi2S3 films are polycrystalline with (031) orientation and with Orthorhombic structure. The optical properties were studied using the spectral of the absorbance and transmission of films in wavelength ranging (300-1100) nm. The study showed that the films have high transmission within the range of the visible spectrum. Also absorption coefficient, extinction coefficient and the optical energy gap (Eg) was calculated, found that the film have direct ener
... Show MoreBackground: Polymethyl methacrylate (PMMA) is the most commonly used material in denture fabrication. The material is far from ideal in fulfilling the mechanical requirements, like low impact and transverse strength, poor thermal conductivity. The purpose of this study was to evaluate the effect of addition a composite of surface treated Nano Aluminum oxide (Al2O3) filler and plasma treated polypropylene fiber (PP) on some properties of denture base material. Materials and methods: One hundred fifty prepared specimens were divided into 5 groups according to the tests, each group consisted of 30 specimens and these were subdivided into 3 groups (unreinforced heat cured acrylic resin as control group),reinforced acrylic resin with( 0.5%wt Nan
... Show MoreSome metal ions (Mn+2, Co+2, Ni+2, Cu+2,Zn+2 and Cd+2) complexes of quodridentats Schiff base derived from (2-hydroxy benzaldehyde and 4,4'-methylenedianiline as primary ligand and 3-picoline (3-pic) secondary ligand have been synthesized and characterized on the basis of their 1H ,13C-NMR, FT-IR, UV-Vis spectroscopy, conductivity measurements, elemental analysis, and magnetic moments, metal to ligands ratio in all complexes has been found to be (1:1:2) (M:Schiff base:3-pic), Schiff base behaves as neutral tetra dentate ligand with (N2,O2) system from the results obtained, the following general formula has suggested for the prepared complexes [M+2(2-mbd)(3-pic)2] and octahedral stereochemistry, Where M+2 = (Mn , Co , Ni , Cu , Zn and Cd), 2
... Show MoreAbstract The concept of quantum transition is based on the completion of a succession of time dependent (TD) perturbation theories in Quantum mechanics (QM). The kinetics of "quantum" transition, which are dictated by the coupled motions of a lightweight electrons and very massive nuclei, are inherent by nature in chemical and molecular physics, and the sequence of TD perturbation theory become unique. The first way involved adding an additional assumption into molecule quantum theory in the shape of the Franck-Condon rule, which use the isothermal approach. The author developed the second strategy, which involved injecting chaos to dampen the unique dynamically of the bonding movement of electrons and nuclei in the intermediary state of
... Show MoreAzo-Schiff base compounds (L1 and L2) have been synthesized from the reaction of m-hydroxy benzoic acid with 1,5-dimethyl-3-[2-(5-methyl-1H-indol-3-yl)-ethylimino]-2-phenyl-2,3- dihydro-1H-pyrazol-4-ylamine and with 3-[2-(1H-indol-3-yl)-ethylimino]-1,5-dimethyl-2-phenyl- 2,3-dihydro-1H-pyrazol-4-ylamine. The free ligands and their complexes were characterized based on elemental analysis, determination of metal, molar conductivity, (1H, 13C) NMR, UV–vis, FT-IR, mass spectra and thermal analysis (TGA). The molar conductance data revealed that all the complexes are non-electrolytes. The study of complex formation via molar ratio in DMF solution has been investigated and results were consistent to those found in the solid complexes with a rat
... Show MoreThis work is a trial to ensure the absolute security in any quantum cryptography (QC) protocol via building an effective hardware for satisfying the single-photon must requirement by controlling the value of mean photon number. This was approximately achieved by building a driving circuit that provide very short pulses (≈ 10 ns) for laser diode -LD- with output power of (0.7-0.99mW) using the available electronic components in local markets. These short pulses enable getting faint laser pulses that were further attenuated to reach mean photon number equal to 0.08 or less.
The mechanical properties and microstructure of hot-rolled steel are critical in determining its performance in industrial applications, particularly when exposed to elevated temperatures. This study examines the effects of varying temperatures and soaking times on these properties through a series of controlled experiments. The primary objective was to optimize the key response parameters, including tensile strength, yield strength, and elongation, by analyzing the influence of temperature and time. A full factorial design approach was used, applying the desirability function theory to explore all possible combinations and identify optimal processing conditions. The experimental results showed that the soaking time played a critica
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