Charge transfer in styryl dyes STQ-1, STQ-2,and STQ-3 with organic media system has been studied theoretically depending on the Franck- Condon rule and continuum dielectric model . The reorientation energies (eV) were evaluated theoretically depending on dipole momentum, dielectric constant , and refrective index n. The rate constant of charge transfer has been calculated depending on the reorientation energy (eV) ,effective free energy , potential height barrier , and coupling coefficient . A matlap program has been written to calculated the rate constant of charge transfer and other parameter. The results of calculations show that STQ-2 dye is more reaction for charge transfer compare with STQ-1 and STQ-3 dyes
In this paper, the effect of temperature on the charge transfer rate of dye (N3) in contact with ZnS semiconductors is discussed and studied when electrons move from the excited N3 dye to the conduction band of ZnS based on quantum shift theory. In a heterogeneous system, the energy levels are assumed to be continuous, and the N3-ZnS system is surrounded by a variety of polar solvent media. The transition energy of the N3/ZnS heterojunction was calculated using seven different solvents at room temperature, considering the refractive index and dielectric constant of the solvents and the ZnS semiconductor, respectively. The charge-transport reaction rate was calculated over different te
The corrosion inhibiting properties of the new furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione in acidic solution (1.0 M HCl) were explored utilizing electrochemical, surface morphology (AFM), and quantum chemical calculations approaches. The novel furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione shows with an inhibitory efficiency value of 99.4 percent at 150 ppm, carbon steel corrosion in acidic medium is effectively inhibited, according to the results. The influence of temperature on corrosion prevention was studied using adsorption parameters and activation thermodynamics. The novel furan derivative creates a protective layer over the metallic surfa
... Show MoreIn this work, we synthesized thirteen compounds of 1-(2-furoyl)thiourea derivatives 1-13 by conversion of 2-furoyl chloride to 2-furoyl isothiocyanate by reacting it with potassium thiocyanate in dry acetone in a quite short reflux time then, in the same pot, different of (primary and secondary amines) were added individually to achieve thiourea derivatives. The products were characterized spectroscopically using (FT-IR, 1H NMR and 13C NMR) techniques. Some of them were evaluated as antioxidant agents using DPPH radical scavenging method, and all were examined theoretically as enzyme inhibitors against Bacillus pasteurii urease (pdb id: 4ubp) and by studying molecular docking using Autodock (4.2.6) software.
A field experiment was conducted at the field of the Dept. of Field Crop Sci. / College of Agriculture / University of Baghdad . The objective was to determine the values of relative constant of three – way and double crosses of maize . Ten inbreds were used and crossed during spring and fall seasons of 2009 to produce three - way and double crosses , and ten hybrids were taken from each group . The ten hybrids were grown and selfed during spring 2010 to produce 2 seed . Three way and double crosses were sown with their parents and 2 seed during fall 2010 in RCBD with four replicates . Leaf area , total dry matter , row/ear , grain/ear , grain weight and grain weight/plant of hybrids , parents and 2 plants were taken . Results showed that
... Show MoreThe pandemic SARS-CoV-2 is highly transmittable with its proliferation among nations. This study aims to design and exploring the efficacy of novel nirmatrelvir derivatives as SARS entry inhibitors by adapting a molecular modeling approach combined with theoretical design. The study focuses on the preparation of these derivatives and understanding their effectiveness, with a special focus on their binding affinity to the S protein, which is pivotal for the virus’s access to the host cell. Considering molecular docking aspects in the scope of a study on nirmatrelvir derivatives and S protein, dynamics simulations with 25 nanoseconds of their binding are explored. The study shows that these derivatives might work as effective antivi
... Show MoreThe high carbon dioxide emission levels due to the increased consumption of fossil fuels has led to various environmental problems. Efficient strategies for the capture and storage of greenhouse gases, such as carbon dioxide are crucial in reducing their concentrations in the environment. Considering this, herein, three novel heteroatom-doped porous-organic polymers (POPs) containing phosphate units were synthesized in high yields from the coupling reactions of phosphate esters and 1,4-diaminobenzene (three mole equivalents) in boiling ethanol using a simple, efficient, and general procedure. The structures and physicochemical properties of the synthesized POPs were established using various techniques. Field emission scanning elect
... Show MoreDiabetes mellitus caused by insulin resistance is prompted by obesity. Neuropeptide Nesfatin-1 was identified in several organs, including the central nervous system and pancreatic islet cells. Nesfatin-1 peptide appears to be involved in hypothalamic circuits that energy homeostasis and control food intake. Adiponectin is a plasma collagen-like protein produced by adipocytes that have been linked to the development of insulin resistance (IR), diabetes mellitus type 2 (DMT2), and cardiovascular disease (CVD). Resistin was first identified as an adipose tissue–specific hormone that was linked to obesity and diabetes. The aim of this study was to estimate the relationship between human serum nesfatin-1, adiponect
... Show MoreThe aim of the present study is to evaluate the change in the levels of glucagon, GLP-1 and GPCR in diabetic patient's and diabetic with dyslipidemia as metabolic syndrome. The study included 75 male aged ranged (30-50) years and with BMI (25-29) kg/m2 which divided into three groups as follows: group one (G1): consist of 25 subjects as healthy control group. Group two (G2): consist of 25 patient's with diabetes mellitus and group three (G3): consist of 25 patient's with diabetic and dyslipidemia as metabolic syndrome. Serum was used in determination of FBG, lipid profile, insulin, glucagon, GLP-1 and GPCR. Whole blood was determination of HbA1c. The results revealed significant elevation in FBG and HbA1c in G2 and G3 comparing to G1. While
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