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Magnetic Shielding, Aromaticity, Antiaromaticity and Bonding in the Low‐Lying Electronic States of S <sub>2</sub> N <sub>2</sub>
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Aromaticity, antiaromaticity and chemical bonding in the ground (S0), first singlet excited (S1) and lowest triplet (T1) electronic states of disulfur dinitride, S2N2, were investigated by analysing the isotropic magnetic shielding, σiso(r), in the space surrounding the molecule for each electronic state. The σiso(r) values were calculated by state-optimized CASSCF/cc-pVTZ wave functions with 22 electrons in 16 orbitals constructed from gauge-including atomic orbitals (GIAOs). The S1 and T1 electronic states were confirmed as 11Au and 13B3u, respectively, through linear response CC3/aug-cc-pVTZ calculations of the vertical excitation energies for eight singlet (S1–S8) and eight triplet (T1–T8) electronic states. The aromaticities of S0, S1 and T1 were also assessed using additional magnetic criteria including nucleus-independent chemical shifts (NICS) and magnetic susceptibilities calculated at several levels of theory, the highest of which were CCSDT-GIAO/cc-pVTZ for S0 and CASSCF(22,16)-GIAO/aug-cc-pVQZ for S1 and T1. The results strongly suggest that: 1) the S0 electronic ground state of S2N2 is aromatic but less so than the electronic ground state of benzene; 2) S1 is profoundly antiaromatic, to an extent that removes any bonding interactions that would keep the atoms together; and 3) T1 is also antiaromatic, but its antiaromaticity is more moderate and similar to that observed in the electronic ground state of square cyclobutadiene. S2N2 is the first example of an inorganic ring for which theory predicts substantial changes in aromaticity upon vertical transition from the ground state to the first singlet excited or lowest triplet electronic states.

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Publication Date
Sun Dec 02 2018
Journal Name
Iraqi Journal Of Physics
Optical properties for TiO2 / PMMA nanocomposite thin films prepared by plasma jet
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PMMA/TiO2 homogeneous thin films were deposited by using plasma jet system under normal atmospheric pressure and room temperature. PMMA/TiO2 nanocomposite thin film synthesized by plasma polymerization. Titanium oxide was mixed with Methyl Methacrylate Monomer (MMA) with specific weight ratios (1, 3 and 5 grams of TiO2 per 100 ml of MMA). Optical properties of PMMA/TiO2 nanocomposite thin films were characterized by UV-Visible absorption spectra using a double beam UV-Vis-NIR Spectrophotometer. The thin films surface morphological analysis is carried out by employing SEM. The structure analysis are achieved by X-ray diffraction. UV-Visible absorption spectra shows that the increasing the concentration of titanium oxide added to the polym

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Publication Date
Sun Jan 13 2019
Journal Name
Iraqi Journal Of Physics
Optical properties for prepared polyaniline / Ferro fluid nano composites
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Pure nano Ferro fluid was synthesized by chemical co-precipitation method. The composite of polyaniline with nano sized Ferro fluid was prepared by In-situ–chemical oxidation polymerization method with ammonium per sulphate as an oxidant in aqueous hydrochloric acid under constant stirring at room temperature. The optical properties, absorption, transmission, optical energy gap (Eg) and optical constant refractive index (n) have been investigated. The value of the Eg decreased with increasing Ferro fluid concentration.

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Publication Date
Mon Dec 30 2019
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Enhanced conversion of Glycerol to Glycerol carbonate on modified Bio-Char from reed plant: Enhanced conversion of Glycerol to Glycerol carbonate on modified Bio-Char from reed plant
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The surplus glycerol produced from biodiesel production process as a by-product with high quantity can be considered as a good source to prepare glycerol carbonate (GC) whereas with each 1000 kg from biodiesel obtains 100 kg from glycerol. Glycerol converted to glycerol carbonate over bio-char as a catalyst prepared by slow pyrolysis process under various temperatures from 400 ᴼC to 800 ᴼC. The char prepared at 700 ᴼC considered as a best one between the others which was manufactured to activate the transesterification reaction. GC have large scale of uses such as liquid membrane in gas separation, surfactants ,detergents , blowing agent , in plastics industry, in  Pharmaceutical industry and electrolytes in lithium batteries.

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Publication Date
Wed Mar 08 2023
Journal Name
Journal Of Wasit For Science And Medicine
Study on physical properties of nanostructured ZnO prepared by pulse laser deposition
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Zinc Oxide thin film of 2 μm thickness has been grown on glass substrate by pulsed laser deposition technique at substrate temperature of 500 oC under the vacuum pressure of 8×10-2 mbar. The optical properties concerning the absorption, and transmission spectra were studied for the prepared thin film. From the transmission spectra, the optical gap and linear refractive index of the ZnO thin film was determined. The structure of the ZnO thin film was tested with X-Ray diffraction and it was formed to be a polycrystalline with many peaks.

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Publication Date
Tue Sep 01 2009
Journal Name
Journal Of Engineering
Experimental Investigation of Reinforced Concrete Flexural Beams Strengthened or Repaired with CFRP
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Publication Date
Sun Sep 30 2012
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Development of PVT Correlation for Iraqi Crude Oils Using Artificial Neural Network
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Several correlations have been proposed for bubble point pressure, however, the correlations could not predict bubble point pressure accurately over the wide range of operating conditions. This study presents Artificial Neural Network (ANN) model for predicting the bubble point pressure especially for oil fields in Iraq. The most affecting parameters were used as the input layer to the network. Those were reservoir temperature, oil gravity, solution gas-oil ratio and gas relative density. The model was developed using 104 real data points collected from Iraqi reservoirs. The data was divided into two groups: the first was used to train the ANN model, and the second was used to test the model to evaluate their accuracy and trend stability

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Publication Date
Thu Sep 30 2010
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
REMOVAL of HEAVY METALS IONS from AQUEOUS SOLUTIONS USING BIOSORPTION onto BAMBOO
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Feasibility of biosorbent of England bamboo plant origin was tested for removal of priority metal ions such as Cu and Zn from aqueous solutions in single metal state. Batch single metal state experiments were performed to determine the effect of dosage (0.5, 1 and 1.5 g), pH (3, 4, 4.5, 5 and 6), mixing speed (90, 111, 131, 156 and 170 rpm), temperature (20, 25, 30 and 35 °C) and metal ion concentration (10, 50, 70, 90 and 100 mg/L) on the ability of dried biomass to remove metal from solutions which were investigated. Dried powder of bamboo removed (for single metal state) about 74 % Cu and 69% Zn and maximum uptake of Cu and Zn was 7.39 mg/g and 6.96 mg/g respectively, from 100 mg/L of synthetic metal solution in 120 min. of contact t

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Publication Date
Sun Jan 01 2023
Journal Name
Journal Of Interdisciplinary Mathematics
Certain subclass of meromorphic univalent positive coefficients defined by q-difference operator
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This paper introduces a Certain Subclass of Meromorphic Univalent Positives Coefficients Defined by the q-Difference Operator. Coefficient estimates are investigated and obtained, and the upped bound is calculated.

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Publication Date
Tue Oct 30 2018
Journal Name
Acs Omega
Catalytic Hydrogenation of p-Chloronitrobenzene to p-Chloroaniline Mediated by $γ$-Mo2N
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Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nit

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Publication Date
Mon Jan 01 2024
Journal Name
Baghdad Science Journal
Semi-Analytical Assessment of Magneto-Hydrodynamic Nano-Fluid Flow Jeffrey- Hamel Problem
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In this paper, analyzing the non-dimensional Magnesium-hydrodynamics problem Using nanoparticles in Jeffrey-Hamel flow (JHF) has been studied. The fundamental equations for this issue are reduced to a three-order ordinary differential equation. The current project investigated the effect of the angles between the plates, Reynolds number, nanoparticles volume fraction parameter, and magnetic number on the velocity distribution by using analytical technique known as a perturbation iteration scheme (PIS). The effect of these parameters is similar in the converging and diverging channels except magnetic number that it is different in the divergent channel. Furthermore, the resulting solutions with good convergence and high accuracy for the d

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