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.
Abstract
Mitoxantrone is an antitumor agent used in the treatment of breast and prostate cancer, acute leukemia, lymphoma, and also in the treatment of multiple sclerosis due to its immunosuppressive properties. The mitoxantrone's cardiotoxicity is irreversible, dose-dependent, and it may occur years after treatment. Zinc is considered as an essential mineral for cell division and the synthesis of DNA and protein; furthermore, such mineral has an important role in states of cardiovascular diseases; and may have protective effects in coronary artery disease and cardiomyopathy.
Objective: The current study is designed to investigate effects of two different doses of zinc sulfat
... Show MoreThe study aims to reveal the level of professional development in basic education schools from the male and female teachers’ viewpoint in the Sultanate of Oman. It further aims to examine its relationship with some variables in light of Sullivan theory, and the differences in the level of professional development (teachers’ skills, professional participation, professional development problems) according to the gender variable, and the educational stage (first cycle/ second cycle). The study sample consisted of (93) teachers distributed as such: (46) male teachers, and (47) female teachers. A questionnaire was prepared and applied to measure the level of the professional development of the male and female teachers. The questionnaire c
... Show MoreAnumerical solutions is presented to investigate the effect of inclination angle (θ) , perforation ratio (m) and wall temperature of the plate (Tw) on the heat transfer in natural convection from isothermal square flat plate up surface heated (with and without concentrated hole). The flat plate with dimensions of (128 mm) length × (64 mm) width has been used five with square models of the flat plate that gave a rectangular perforation of (m=0.03, 0.06, 0.13, 0.25, 0.5). The values of angle of inclination were (0o, 15o 30o 45o 60o) from horizontal position and the values of wall temperature (50oC, 60 oC, 70 oC, 90 oC, 100o<
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The study of oxygen mass transfer was conducted in a laboratory scale 5 liter stirred bioreactor equipped with one Rushton turbine impeller. The effects of superficial gas velocity, impeller speed, power input and liquid viscosity on the oxygen mass transfer were considered. Air/ water and air/CMC systems were used as a liquid media for this study. The concentration of CMC was ranging from 0.5 to 3 w/v. The experimental results show that volumetric oxygen mass transfer coefficient increases with the increase in the superficial gas velocity and impeller speed and decreases with increasing liquid viscosity. The experimental results of kla were correlated with a mathematical correlation des
... Show MoreNumerical investigation has been carried out on heat transfer and friction factor characteristics of copper-water nanofluid flow in a constant heat-fluxed tube with the existence of new configuration of vortex generator using Computational Fluid Dynamics (CFD) simulation. Two types of swirl flow generator: Classical twisted tape (CTT) and Parabolic-cut twisted tape (PCT) with a different twist ratio (= 2.93, 3.91 and 4.89) and different cut depth (= 0.5, 1.0 and 1.5 cm) with 2% and 4% volume concentration
... Show MoreTh r:ats for the photo induced eleytr-on tra;nsfer reactions in the
Methylen-e blue 'l'vffi+ ·dye· with benzo_phenone (ABP) ketone in variety
solvc;:nts al n:loin tempemtme ha;ve qn calculated . Electron trans_ fer
-rates are large in• }stt:on;gly--'{:'lolaf- solvent and week in-l s.s :polar solvent.
the high values o:E t±te r.tes a_f electro-n tr;ans-fer indicate that tite dye
triplet i$ mqre, r activ.e toWard ABP ket-one.
This work involves separating and studying the aminoacylase-1 (ACY1) of amniotic fluid from healthy pregnant, mainly one peak with higher activity has been isolated by DEAE-Cellulose ion exchange from the proteinous supernatant produced by deposition of proteins using ammonium sulfate (65%) after dialysis. The purification folds reaching to 19 folds also gave one protein peak when injected into the gel filtration column, a high ACY1 purity was obtained, with 38 folds of purification. It was found that the molecular weight of the isolated ACY1 was up to 46698 Dalton when using gel chromatography technique.The effect of ACY1 isolate was studied on rats with oxidative stress caused by lead acetate(LA) at 40 mg / kg body weight and compare
... Show MorePolitical Discourse Analysis is an important linguistic study approach used by politicians to gain people support. The present paper sheds light on the figures of speech of emphasis in the televised debate between the two presidential elections candidates, Emmanuel Macron and Marine Le Pen and the distinctive effect they add to the political discourse to win general public support as well as the presidential elections.
The present paper provides a rudimentary definition and an analysis of the terms “discourse” and “political discourse” and traces the significant role played by politically directed televised Media and internet to support political pa
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