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.
The focus of this article is to add a new class of rank one of modified Quasi-Newton techniques to solve the problem of unconstrained optimization by updating the inverse Hessian matrix with an update of rank 1, where a diagonal matrix is the first component of the next inverse Hessian approximation, The inverse Hessian matrix is generated by the method proposed which is symmetric and it satisfies the condition of modified quasi-Newton, so the global convergence is retained. In addition, it is positive definite that guarantees the existence of the minimizer at every iteration of the objective function. We use the program MATLAB to solve an algorithm function to introduce the feasibility of
... Show MoreIn this research, the dynamics process of charge transfer from the sensitized D35CPDT dye to tin(iv) oxide( ) or titanium dioxide ( ) semiconductors are carried out by using a quantum model for charge transfer. Different chemical solvents Pyridine, 2-Methoxyethanol. Ethanol, Acetonitrile, and Methanol have been used with both systems as polar media surrounded the systems. The rate for charge transfer from photo-excitation D35CPDTdye and injection into the conduction band of or semiconductors vary from a to for system and from a to for the system, depending on the charge transfer parameters strength coupling, free energy, potential of donor and acceptor in the system. The charge transfer rate in D35CPDT / the system is
... Show MoreIn this research, the dynamics process of charge transfer from the sensitized D35CPDT dye to tin(iv) oxide( ) or titanium dioxide ( ) semiconductors are carried out by using a quantum model for charge transfer. Different chemical solvents Pyridine, 2-Methoxyethanol. Ethanol, Acetonitrile, and Methanol have been used with both systems as polar media surrounded the systems. The rate for charge transfer from photo-excitation D35CPDTdye and injection into the conduction band of or semiconductors vary from a to for system and from a to for the system, depending on the charge transfer parameters strength coupling, free energy, potential of donor and acceptor in the system. The charge transfer rate in D35CPDT / the syst
... Show MoreCharge transfer complex formation method has been applied for the spectrophotometric determination of erythromycin ethylsuccinate, in bulk sample and dosage form. The method was accurate, simple, rapid, inexpensive and sensitive depending on the formed charge- transfer complex between cited drug and, 2,3- Dichloro-5,6-dicyano-p- benzoquinone (DDQ) as a chromogenic reagent. The formed complex shows absorbance maxima at 587 nm against reagent blank. The calibration graph is linear in the ranges of (10 - 110) μg.mL-1 with detection limit of 0.351μg.mL-1. The results show the absence of interferences from the excipients on the determination of the drug. Therefore the proposed method has been successfully applied for the determination of eryth
... Show MoreEndothelin-1 (ET-1) is a potent vasoconstrictor hormone that has been identified as an important factor
responsible for the development of cardiovascular dysfunctions. ET-1 exerts its vasoconstrictor activity
through two pharmacologically distinct receptors, ETA and ETB that are found in vascular smooth muscle
cells (VSMCs) and the vasodilator activity through an ETB receptor located on endothelial cells. This study
aimed to show the impact of 1µM L-arginine (LA), 100µM tetrahydrobiopterin (BH4), and their combined
effect on ET-1 activity in both lead-treated and lead-untreated rat aortic rings. This means, investigating how
endothelial dysfunction reverses the role of nitric oxide precursor and cofa
Electron transfer (ET) reactions represent an elementary chemical process which occurs in a large variety of molecules, ranging from small ion pairs up to large biological system. A theoretical study of photo – induced electron transfer between Ruthenium (II) tirs -( 2,2 ï‚¢- bipyrdine ) Ru(bpy)  2 3 and Methyl Viologen MV2+ in a variety of Solvents at room temperature is presented . This study is based on an optical activation by the absorption of light .The Solvent is described by a dielectric continuum model, and the transferring is represented by a quantum mechanical wave function . In this application, the reorganization energy ï¬ , the driving free energy ï¯ Gï
... Show MoreCrystalline silicon (c-Si) has low optical absorption due to its high surface reflection of incident light. Nanotexturing of c-Si which produces black silicon (b-Si) offers a promising solution. In this work, effect of H2O2 concentrations towards surface morphological and optical properties of b-Si fabricated by two-step silver-assisted wet chemical etching (Ag-based two-step MACE) for potential photovoltaic (PV) applications is presented. The method involves a 30 s deposition of silver nanoparticles (Ag NPs) in an aqueous solution of AgNO3:HF (5:6) and an optimized etching in HF:H2O2:DI H2O solution under 0.62 M, 1.85 M, 2.47 M, and 3.7 M concentrations of H2O<
... Show MoreFive samples of the ternary alloy Ge-S-Cd were created using the melting point method, and the effects of partially substituting cadmium for germanium were determined. and partial substitution of germanium by cadmium was used to study the change in electrical conductivity. Electrical experiments were performed on Ge35-xS65Cdxternary alloy with x = 0, 5, 10, 15, and 20. It was discovered that the conductivity (σdc) rises with rising temperature in all samples under experiment. This confirms that the samples have semiconductor behavior. It has been observed that there are three regions of electrical conductivity in the electrical conductivity curve at low, moderate, and high temperatures. The pr
... Show MoreThe experimental proton resonance data for the reaction P+48Ti have been used to calculate and evaluate the level density by employed the Gaussian Orthogonal Ensemble, GOE version of RMT, Constant Temperature, CT and Back Shifted Fermi Gas, BSFG models at certain spin-parity and at different proton energies. The results of GOE model are found in agreement with other, while the level density calculated using the BSFG Model showed less values with spin dependence more than parity, due the limitation in the parameters (level density parameter, a, Energy shift parameter, E1and spin cut off parameter, σc). Also, in the CT Model the level density results depend mainly on two parameters (T and ground state back shift energy, E0), which are app
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