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.
Antibiotic resistance has been a growing worldwide public health issue. The World Health Organization (WHO) has stated that the search for new antibiotics is slow, while antibiotic resistance is growing. WHO has also declared that antibiotic resistance is one of the top 10 global public health threats facing humanity in the 21st century. Therefore, this review discusses the potential of metal-based drugs as antibacterial agents from the period of the early 2000s to date. The review reveals that a lot of preliminary work has been done to assess these as potential drugs. However, their mode of action is faintly described. Furthermore, a few examples of metal-based drugs assessed for their modes of action are described. These compounds are ide
... Show MoreThe syntheses, characterizations and structures of three novel dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II), [M(L)2Cl2], complexes (metal = Mn, Co and Ni) are presented. In the solid state the molecules are arranged in infinite hydrogen-bonded 3D supramolecular structures, further stabilized by weak intermolecular π…π interactions. The DFT results for all the different spin states and isomers of dichloro(bis{2-[1-phenyl-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II) complexes, [M(L1)2Cl2], support experimental measurements, namely that (i) d5 [Mn(L1)2Cl2] is high spin with S = 5/2; (ii) d7 [Co(L1)2Cl2] has a spin state of S = 3/2, (iii) d8 [Ni(L1)2Cl2] has a spin state of S =
... Show MoreThe - mixing ratios of -transitions from levels in populated in the reactions are calculated in present work using - ratio, constant statisticalTensor and least squares fitting methods The results obtained are in general, in good agreement or consistent, within the associated uncertainties, with these reported in Ref.[9],the discrepancies that occurs are due to inaccuracy existing in the experimental data The results obtained in the present work confirm the –method for mixed transitions better than that for pure transition because this method depends only on the experimental data where the second method depends on the pure or those considered to be pure -transitions, the same results occur in – method
In this study, we focused on the random coefficient estimation of the general regression and Swamy models of panel data. By using this type of data, the data give a better chance of obtaining a better method and better indicators. Entropy's methods have been used to estimate random coefficients for the general regression and Swamy of the panel data which were presented in two ways: the first represents the maximum dual Entropy and the second is general maximum Entropy in which a comparison between them have been done by using simulation to choose the optimal methods.
The results have been compared by using mean squares error and mean absolute percentage error to different cases in term of correlation valu
... Show MoreBackground: Preeclampsia occurs in 3-5% of
pregnancies and is a major cause (12-20 %) of
maternal mortality in developed countries. It is the
leading cause of preterm birth and intra-uterine
growth restrictions (IUGR).
Objective: The study was designed to determine and
demonstrate the ultra structural changes of
endothelial cells in placenta of women suffering from
hypertensive disease.
Patients & Methods: Placental samples were
obtained from two groups of pregnant women
groups (preeclamptic and normal pregnant women).
The specimens were fixed in 2.5% gluteraldehyde
and preceded for electron microscopic examination.
Results: Placenta of women with preeclampsia has
shown marked degenerative
Two field experiments were carried out for cultivating yellow maize crop Zea mays L. during the autumn planting season 2019 in two sites with soils of different textures. The first site is a loamy texture in one of the fields of the Medhatia Agriculture Division, Babylon Governorate. The second was silty loam by an alluvial mixture in one of the fields of Al-Nouriah Research Station, Ministry of Agriculture located in Al-Nouriah sub-district, Al-Qadisiyah governorate. It was found through the results that the uniformity, efficiency, and adequacy of the irrigation efficiency of the sprinkler irrigation method is better than that of the sprinkler irrigation method, and it ranged between (88.6-88.7) for uniformity and (84-86)% of the irrigatio
... Show MoreTourist business organizations face a challenging and the risks dynamic environment reflected its impact on the community and generate extra under pressure in the responsibilities and burdens of exceptional and affected much of factors, accidents and risks as a result of the actions and attitudes of disasters variety may exceed the geography of States border, which requires the absorption of risks facing the tourism and how to manage and deal with them scientific and reasonable grounds for the diagnosis and treatment of risk and how to reduce the aggravation and the different kinds.
As risks affecting the most important and vital to organizations as a tourist aspects of the market share and styles tourist
... Show MoreThis paper presents a grey model GM(1,1) of the first rank and a variable one and is the basis of the grey system theory , This research dealt properties of grey model and a set of methods to estimate parameters of the grey model GM(1,1) is the least square Method (LS) , weighted least square method (WLS), total least square method (TLS) and gradient descent method (DS). These methods were compared based on two types of standards: Mean square error (MSE), mean absolute percentage error (MAPE), and after comparison using simulation the best method was applied to real data represented by the rate of consumption of the two types of oils a Heavy fuel (HFO) and diesel fuel (D.O) and has been applied several tests to
... Show MoreAn effort is made to study the effect of composite nanocoating using aluminum-9%wt silicon alloys reinforced with different percentage (0.5,1,2,4)wt.% of carbon nanotubes (CNTs) using plasma spraying. The effect of this composite on corrosion behavior for AA6061-T6 by extrapolation Tafel test in sea water 3.5wt% NaCl was invested. Many specimens where prepared from AA6061-T6 by the dimension (15x15x3)mm as this first set up and other steps include coating process, X-ray diffraction and SEM examination .The results show the CNTs increase the corrosion rate of the nanocomposite coatings with increasing the weight percentage of CNTs within the Al-Si matrix. Al-9wt%Si coating layer itself has less corrosion rate if compared with both n
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