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HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
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A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolute electron negativity (χ), and global electrophilicity index (ω) respectively. Mulliken population was also essential to determine a local reactivity by indicating reactive centers and identifyinga potential nucleophilic and electrophilic attacks sites. The adsorption of compounds is also discussedwith the bonds length, the angles, and tetrahedral of molecules. The 2SB best from 4NBP as corrosion inhibitors according to theoretical and experimental proving.Predicated.

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Publication Date
Thu Apr 25 2024
Journal Name
Egypt. J.of Appl Sci
Effect of foliar spray of some organic or inorganic fertilizer on leaf and tuber content of N,P and K and its relation to potato tuber quality
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Publication Date
Wed Jun 29 2022
Journal Name
Iraqi Journal Of Agricultural Sciences
EFFECT OF OZONE ENRICHMENT AND SPRAYING WITH ORGANIC NUTRIENT ON NUTRIENT AND WATER USE EFFICIENCY AND FERTILIZER PRODUCTIVITY OF BROCCOLI PLANT CULTIVATED HYDROPONICALLY WITH MODIFIED NFT TECHNOLOGY.
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This study was carried out at University of Baghdad - College of Agricultural Engineering Sciences - research station B during the fall season of 2019-2020, in order to evaluate the effect of Ozone enrichment and the foliar application of organic nutrient  on nutrient and water use efficiency and fertilizer productivity of broccoli plant using the modified NFT film technology. A factorial experiment (2*5) was carried out within Nested Design with three replicates. The ozone treatment was distributed into the main plots which consisted of oxygen (O2) and ozone (O3). The foliar application of organic nutrients were distributed randomly within each replicate including five treatments, which were the control treatment (T0), Coconut wat

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Publication Date
Mon Jan 01 2018
Journal Name
Iraqi Journal Of Agricultural Sciences 49 (4), 632-638‏
Influence of some organic fertilizers on date palm CV. Barhi
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Publication Date
Wed Oct 01 2014
Journal Name
Journal Of Economics And Administrative Sciences
Organizational Structure Analysis Via the dimension of the Organic synthesis
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The study focused on the identification of the natural relation between the organizational components, and the most important is the organizational structure, which not hid its effect on each function and operation of the organizational structure through commanding the individual craters and its forms according to the requirement of these function, also it has relation with an organic synthesis that between the dimensions of the organic synthesis and the practice side in the commission of Integrity.

The problem of the research pensioned in some questions about hypothesis and theoretical parts, in which they go a mention about the hypothesis questions is to use all the knowledge's in this atmosphere and th

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Publication Date
Wed Jan 01 2020
Journal Name
Research Journal Of Pharmacy And Technology
Corrosion behavior of implant coated with different biocompatible material
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Publication Date
Thu Sep 30 2010
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
CORROSION of BOILER TUBES in SOUTH BAGHDAD ELECTRIC STATION
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The corrosion of low carbon steel boiler tubes in demi water had been investigated. The purpose of this investigation was to determine the change produced in corrosion behavior of the carbon steel as a result of the specific presence of chloride and copper ions in the water under different temperatures. For low carbon steel experiments, the temperature was taken in three levels (125, 175, and 215°C) under about 27 bar pressure and 1500 rpm in autoclave. Using weight loss technique, the corrosion rate ranges from (85 to 789 gmd) for low carbon steel boiler tubes.

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Publication Date
Fri Jun 24 2022
Journal Name
Iraqi Journal Of Science
Synthesis and Characterization of Some New Quinoline-2-one, Schiff bases, Pyrazole and Pyrazoline Compounds Derived From Hydrazide Containing Isoxazoline or Pyrimidine Cycles
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The work involves synthesis of new quinolin-2-one Schiff bases (XIII)a,b and (XIV)a,b, pyrazoles (XI)a,b and pyrazolines (XII)a,b derivatives containing isoxazoline or pyrimidine cycle starting with chalcones. 3-Aminoacetophenone was reacted with 4-bromobenzaldehyde or 4-N,N-dimethyl aminobenzaldehyde in basic medium to give chalcones (I)a,b by Claisen-Schemidt reaction. These chalcons were reacted with hydroxylamine hydrochloride or with thiourea in basic medium to form isoxazolines (II)a,b or pyrimidine-2-thion (III)a,b ,respectively.Also the pyrimidine-2-thiones (III)a,b and isoxazolines (II)a,b reacted with 4-or 3-substituted benzaldehyde and coumarin to form Schiff bases (IV)a-f (V)a-f and quinoline derivatives (VII)a-d(VIII)a-d, re

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Publication Date
Wed Aug 28 2019
Journal Name
International Journal Of Drug Delivery Technology
Synthesis, Characterization and Screening their Antibactrial Activity of some New Oxazepine and Diazepine Compounds Containing 1,3,4-Oxadiazole Ring Derived from L-Ascorbic Acid
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The search involve the synthesis of some new 1,3-oxazepine and 1,3-diazepine derivatives were synthesized from Schiff base. The Schiff base (VIII) prepared from reaction of aldehyde (IV) derived from L-ascorbic acid with aromatic amine ([2-(4- nitrophenyl)-5-(4-aminophenyl)-1,3,4-oxadiazole] (VII). Oxazepine compounds (IX-XI) were synthesized from the cyclic condensation of Schiff base (VIII) with (maleic, phthalic and 3-nitrophthalic) anhydride, compounds (IX-XI) that were reacted with p-methoxyaniline to give diazepine derivatives (XII-XIV). The structures of the new synthesized compounds have been confirmed by physical properties and spectroscopy measurements such as FTIR, and some of them by 1 H-NMR, 13 CNMR, Mass, and evaluated

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Publication Date
Mon Jan 01 2024
Journal Name
Pakistan Journal Of Life And Social Sciences (pjlss)
Antibacterial and Antibiofilm Activity of Phenolic Compounds Extracted From Camellia Sinensis And Evaluate The Effect On The Gene Expression (Clfa) In Staphylococcus Aureus
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Publication Date
Mon Sep 25 2023
Journal Name
International Journal Of Drug Delivery Technology
Synthesis, Characterization, Biological Activity and Thermal Study of New Complexes [Ni II, Hg II and La III] from Mixed Ligands (Curcumin and Azo compounds type N2O2)
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The compound [L] was produced in the current study through the reaction of 4-aminoacetophenon with 4-methoxyaniline in the cold, concentrated HCl with 10% NaNO2. Curcumin, several transition metal complexes (Ni (II), La (III), and Hg (II)), and compound [L] were combined in EtOH to create new complexes. UV-vis spectroscopy, FTIR, AA, TGA-DSC, conductivity, chloride content, and elemental analysis (CHNS) were used to describe the structure of produced complexes. Biological activities against fungi, S. aureus (G+), Pseudomonas (G-), E. coli (G-), and Proteus (G-) were demonstrated using complexes. Depending on the outcomes of the aforementioned methods, octahedral formulas were given as the geometrical structures for each created comp

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