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Predicting a New Δ‐Proton Sponge‐Base of 4,12‐Dihydrogen‐4,8,12‐triazatriangulene through Proton Affinity, Aromatic Stabilization Energy, and Aromatic Magnetism
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Abstract<p>Herein, we report designing a new Δ (delta‐shaped) proton sponge base of 4,12‐dihydrogen‐4,8,12‐triazatriangulene (compound <bold>1</bold>) and calculating its proton affinity (<italic>PA</italic>), aromatic stabilization, natural bond orbital (NBO), electron density <italic>ρ</italic>(r), Laplacian of electron density ∇<sup>2</sup><italic>ρ</italic>(r), (2D‐3D) multidimensional <italic>off</italic>‐nucleus magnetic shielding (<italic>σ</italic><sub>zz</sub>(r) and <italic>σ</italic><sub>iso</sub>(r)), and scanning nucleus‐independent chemical shift (NICS<sub>zz</sub> and NICS). Density functional theory (DFT) at B3LYP/6‐311+G(d,p), ωB97XD/6‐311+G(d,p), and PW91/def2TZVP were used to compute the magnetic shielding variables. In addition, relevant bases like pyridine, quinoline, and acridine were also studied and compared. The protonation of compound <bold>1</bold> yields a highly symmetric carbocation of three Hückel benzenic rings. Comparing our findings of the studied molecules showed that compound <bold>1</bold> precedes others in <italic>PA</italic>, aromatic isomerization stabilization energy, and basicity. Therefore, the basicity may be enhanced when a conjugate acid gains higher aromatic features than its unprotonated base. Both multidimensional <italic>σ</italic><sub>zz</sub>(r) and <italic>σ</italic><sub>iso</sub>(r) <italic>off</italic>‐nucleus magnetic shieldings outperformed electron‐based techniques and can visually monitor changes in aromaticity that occur by protonation. The B3LYP/6‐311+G(d,p), ωB97XD/6‐311+G(d,p), and PW91/def2TZVP levels showed no significant differences in detailing isochemical shielding surfaces.</p>
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Publication Date
Wed Dec 30 2015
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Comparative Study of New Re-Ni-Mo/Al2o3 and Conventional Hydrodesulphurization Catalyst
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New types of hydrodesulfurization (HDS) catalyst Re-Ni-Mo/ γ-Al2O3 was prepared and tested separately with two prepared conventional HDS catalysts (Ni-Mo/ γ-Al2O3 and Co-Mo//γ-Al2O3) by using a pilot plant hydrotreatment unit. Activities of three prepared hydrodesulfurization catalysts were examined in hydrodesulfurization (HDS) of atmospheric gas oil at different temperatures 275 to 350 °C and LHSV 1 to 4 h-1, the reactions conducted under constant pressure 40 bar and H2/HC ratio 500 ml/ml .Moreover, the hydrogenation of aromatic (HAD) in gas oil has been studied. HDS was much improved by adding promoter Re to the Ni-Mo/Al2O3 catalyst. The results showed that Re-Ni-Mo/ γ-Al2O3 have more activity in desulfurization than Ni-Mo//γ-Al2O3

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Publication Date
Sun Jan 01 2012
Journal Name
Al-nahrain Journal Of Science
Synthesis and Characterization of New Azo Dye Complexes with Selected Metal Ions
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Coupling reaction of 2-amino benzoic acid with phenol gave the new bidentate azo ligand. The prepared ligand was identified by Microelemental Analysis, FT-IR and UV-Vis spectroscopic technique. Treatment of the prepared ligand with the following metal ions (CoII, NiII, CuII and ZnII) in aqueous ethanol with a 1:2 M:L ratio and at optimum pH, yielded a series of neutral complexes of the general formula [M(L)2]. The prepared complexes were characterized using flame atomic absorption, (C.H.N) Analysis, FT-IR and UV-Vis spectroscopic methods as well as magnetic susceptibility and conductivity measurements. The nature of the complexes formed were studied following the mole ratio and continuous variation methods, Beer's law obeyed over a concentr

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Publication Date
Sun Dec 06 2015
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Some New Benzodiazepinium Salt Derivatives under microwave Irradiation
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An attempt to synthesize the benzoimidazol derivatives from the reaction of o-phenylenediamine and benzoic acid derivatives in the presence of ethanol and various ketones under microwave irradiation, 1 , 5 - benzodiazepinum salt derivatives were obtained instead of them. Unexpected reaction was happened for synthesis a new series of benzodiazepinium salt derivatives in a selective yield . The reaction mechanism was also discussed. The new compounds were purified and identified their structures were elucidated using various physical techniques like; FT- IR spectra, micro elemental analysis (C.H.N) and 1H NMR spectra.

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis and Characterization of New phenolic Schiff bases Derivatives Based on Terephthaladehyde
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A variety of new phenolic Schiff bases derivatives have been synthesized starting from Terephthaladehyde compound, all proposed structures were supported by FTIR, 1H-NMR, 13C-NMR, Elemental analysis, some derivatives evaluated by Thermal analysis (TGA).

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Publication Date
Thu Dec 31 2015
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Comparative Study of New Re-Ni-Mo/Al2o3 and Conventional Hydrodesulphurization Catalyst
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New types of hydrodesulfurization (HDS) catalyst Re-Ni-Mo/ γ-Al2O3 was prepared and tested separately with two prepared conventional HDS catalysts (Ni-Mo/ γ-Al2O3 and Co-Mo//γ-Al2O3) by using a pilot plant hydrotreatment unit. Activities of three prepared hydrodesulfurization catalysts were examined in hydrodesulfurization (HDS) of atmospheric gas oil at different temperatures 275 to 350 °C and LHSV 1 to 4 h-1, the reactions conducted under constant pressure 40 bar and H2/HC ratio 500 ml/ml .Moreover, the hydrogenation of aromatic (HAD) in gas oil has been studied. HDS was much improved by adding promoter Re to the Ni-Mo/Al2O3

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Publication Date
Sun Sep 01 2019
Journal Name
Baghdad Science Journal
Synthesis, Characterization and Antimicrobial Activity Study of Some New Substituted Benzoxazole Derivatives
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This research included the preparation of 2-mercaptobenzoxazole (N1) by the reaction of ortho-aminophenol with carbon disulfide in an alcoholic potassium hydroxide solution. The 2-mercapto benzoxazole (N1) was then treated with hydrazine to obtain the 2-hydrazino benzoxazole (N2). A number of hydrazones (N3-N5) were prepared through the reaction of N2 with different benzaldehydes. The compound (N6) was also prepared whereby the ring closing of hydrazone (N3) using chloroacetylchloride, while the compound (N7) was prepared by treating 2-hydrazino benzoxazole with acetylacetone. When the compound (N1) was treated with formaldehyde, it afforded the compound (N8). Also, the N9 was obtained from the reaction of N1 with chloroacetic acid in th

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Publication Date
Mon Aug 01 2022
Journal Name
Baghdad Science Journal
New and Existing Approaches Reviewing of Big Data Analysis with Hadoop Tools
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Everybody is connected with social media like (Facebook, Twitter, LinkedIn, Instagram…etc.) that generate a large quantity of data and which traditional applications are inadequate to process. Social media are regarded as an important platform for sharing information, opinion, and knowledge of many subscribers. These basic media attribute Big data also to many issues, such as data collection, storage, moving, updating, reviewing, posting, scanning, visualization, Data protection, etc. To deal with all these problems, this is a need for an adequate system that not just prepares the details, but also provides meaningful analysis to take advantage of the difficult situations, relevant to business, proper decision, Health, social media, sc

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Publication Date
Tue Nov 01 2022
Journal Name
Reports Of Biochemistry And Molecular Biology
Comparative Study of New Biomarkers in Iraqi DM2 with and without Complications
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Publication Date
Mon Oct 04 2021
Journal Name
Journal Of Petroleum Exploration And Production Technology
Perforation location optimization through 1-D mechanical earth model for high-pressure deep formations
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Optimum perforation location selection is an important study to improve well production and hence in the reservoir development process, especially for unconventional high-pressure formations such as the formations under study. Reservoir geomechanics is one of the key factors to find optimal perforation location. This study aims to detect optimum perforation location by investigating the changes in geomechanical properties and wellbore stress for high-pressure formations and studying the difference in different stress type behaviors between normal and abnormal formations. The calculations are achieved by building one-dimensional mechanical earth model using the data of four deep abnormal wells located in Southern Iraqi oil fields. The magni

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Publication Date
Wed Oct 01 2014
Journal Name
Iosr Journal Of Mathematics
Flow through an Oscillating Rectangular Duct for Generalized Oldroyd-B Fluid with Fractional Derivatives
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The analytic solution for the unsteady flow of generalized Oldroyd- B fluid on oscillating rectangular duct is studied. In the absence of the frequency of oscillations, we obtain the problem for the flow of generalized Oldroyd- B fluid in a duct of rectangular cross- section moving parallel to its length. The problem is solved by applying the double finite Fourier sine and discrete Laplace transforms. The solutions for the generalized Maxwell fluids and the ordinary Maxwell fluid appear as limiting cases of the solutions obtained here. Finally, the effect of material parameters on the velocity profile spotlighted by means of the graphical illustrations

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