Enol-Keto tautomerism in 1-[(E)-1,3-benzothiazol-2-ylazo]naphthalen-2-ol has been studied using the B3LYP functional of density functional theory (DFT) with 6-31G(d,p) basis set. Relative and absolute energies, transition state geometries (TS), dipole moments, entropies, enthalpies and Gibbs free energies, equilibrium constants (KT) and rate of tautomerization (kr) were calculated. Also, the computations of geometries and vibration frequencies for the tautomers were calculated and compared. The results of the calculations showed that the enol form is the most stable form than other isomers, this might be due to intra-hydrogen bonding. The TS1 activation energies for tautomer A ↔ B, tautomer A ↔ C and tautomer B ↔ C are 92.65, 199.56 and 225.71 kJ/mol respectively. The TS1 is lower than TS2 by 102 kJ/mol, showing that A ↔ B and B ↔ C paths are thermodynamic control and A ↔ C path is a kinetic control. The overall calculated KT ≈ 1, indicating that all tautomers present in significant proportions.
4-[(2-Amino-4-phenylazo)-methyl]-cyclo hexane carboxylic acid, a new Azo (LH2) ligand, was synthesized by reaction of the diazonium salt of trans-4-(amino-methyl) cyclo hexane carboxylic acid with 3-amino phenol. The azo ligand was characterized by micro elemental analysis (C.H.N.O.) and TGA as well as spectroscopic techniques (UV-Vis, FTIR, 1H-NMR, and LC-Mass). Atomic absorption, elemental analysis, infrared, LC-Mass, TGA, and UV-Vis spectral methods, as well as conductivity and magnetic susceptibility, were used to characterize the complexes of Ni (II), Pd (II), and Pt (IV). The following general formula has been given for the produced compounds based on the results obtained, which are as followi
... Show MoreThe non-isothermal crystallization kinetics and crystalline properties of nanocomposites poly butyleneterephthalate, [PBT] /multiwalled-carbon nanotubes (MWCNTs) were tested by differential scanning calorimetry (DSC). PBT/(MWCNTs) nanocomposite was prepared by ultrasonicated of MWCNTs (0.5, 1, 2, 4 wt %) in dichloromethane (DCM) and after that the powdered PBT polymer was added to the MWCNTs solution. The non-isothermal crystallization results show that increasing the MWCNTs contents, decreased the melting temperature (Tm) of PBT/(MWCNTs) nanocomposite as compared with pure PBT, while resulting in improving the degree of crystallinity. These results indicated that a little amount of MWCNTs can be evident strong nucleating agent in PBT na
... Show MoreSingle crystal of CsHSO4 component was grown by slow evaporation method of aqueous solution with normality N=1 . The study shows that the importance of the process of Recrystal growth of CsHSO4 crystals. The results show the improve of the characteristics of crystals (transparent, size, shape, number and quality) . By X-Ray diffraction, the crystal structure of these crystals have been confirmed by measurement constants of unit cell of crystal lattice. The vibration modes of crystals were studied by FTIR (Fourier Transform Infrared) technique. Finally, achieving the study of microstructure of crystals by polarization of microscopy that is supported with hot stage at different temperatures. The changes occur on these crystals by changing
... Show MoreAn investigation was conducted to study the concentration of hydrogen peroxide by vacuum distillation. The effect of the process variables (such as vacuum pressure, reflux ratio, time of distillation, and packing height of the column used in the distillation process) on the concentration of hydrogen peroxide were investigated. During the third stage of distillation (95 wt.%) concentration was obtained.
Box-Wilson central composite rotatable design is used to design the experimental work for the mentioned variables. It was found that the concentration of hydrogen peroxide increases with Increasing vacuum pressure, decreasing reflux ratio, increasing the time of distillation and increasing the packing height.
The second ord
... Show MoreThe researcher chose her research which is imprinted ( the mechanism of employing the numbered personality in structuring scientific imaginary movies) because it’s found in modern employing of the numbered personalities of the movies that are designed by computers which made the directors and the producers to exploit these numbered development technologies in designing numbered personalities, in order to make them heroes instead of the actual actors in the cinema scene, it’s divided the research to five chapters, the first chapter, the methodical fine which includes, the problem of the research, the aim of the research includes, the importance of the research and it’s details, and the chapter concludes limiting the important terms,
... Show MoreThis researchable paper aims to focus of the role & mechanism of market makers in Iraqi stock market through analyzing its role in other Arabian as well as global stock ones, especially in current period through activate the use of bonds, shares, and trying to create a continued price balance. Then decreasing the opportunity having gaps between highest and lowest level without reasonable causes. In addition trying to deactivate the common decision without supported information. Moreover, this paper aims to explain the rules of increasing liquidity and having balance to lead the market into positive direction. Thus, for achieving the above-mentioned requirements, such conditions should be underlined by market makers as well as t
... Show MoreThe present paper sheds light on irony as one of the most important and most common linguistic phenomena in modern linguistics, in general ,and in discourse in particular, whether it is (political, literary, journalistic, etc.). When irony is used correctly or positively, it paves the way for the speaker to gain the approval of other parties participating in the dialogue and dissolve barriers between them. It is a simple multi-functional linguistic style and an expression of one’s meaning by using language that normally signifies the opposite according to the context and the situation. Therefore, it is necessary to study its characteristics, define its functions and traces the extent of
... Show MoreBackground: Hypothyroidism is the most abundant thyroid disorder worldwide. For decades, levothyroxine was the main effective pharmacological treatment for hypothyroidism. A variety of factors can influence levothyroxine dose, such as genetic variations. Studying the impact of genetic polymorphisms on the administration of medications was risen remarkably. Different genetic variations were investigated that might affect levothyroxine dose requirements, especially the deiodinase enzymes. Deiodinase type 2 genetic polymorphisms’ impact on levothyroxine dose was studied in different populations.
Objective: To examine the association of the two single nucleotide polymorphism (SNP)s of deiodinase t
... Show MoreBackground: Hypothyroidism is the most abundant thyroid disorder worldwide. For decades, levothyroxine was the main effective pharmacological treatment for hypothyroidism. A variety of factors can influence levothyroxine dose, such as genetic variations. Studying the impact of genetic polymorphisms on the administration of medications was risen remarkably. Different genetic variations were investigated that might affect levothyroxine dose requirements, especially the deiodinase enzymes. Deiodinase type 2 genetic polymorphisms’ impact on levothyroxine dose was studied in different populations. Objective: To examine the association of the two single nucleotide polymorphism (SNP)s of deiodinase type 2 (rs225013 and rs225014) and le
... Show MoreThe purpose of this study was to evaluate the anesthetic effectiveness of a buccal infiltration technique combined with local massage (using 2% lidocaine) in the extraction of mandibular premolars to be utilized as an alternative to the conventional inferior alveolar nerve block.
Patients eligible included any subject with a clinical indication for tooth extraction of the mandibular 1st or 2nd premolars. All patients were anesthetized buccally by local infiltration technique followed by an external pressure applied for 1 min directly over the injection area. In each case, another local