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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
Mon May 26 2025
Journal Name
Middle East Journal Of Digestive Diseases (mejdd)
Investigating the Role of sHLA-G in the Immunopathogenesis and predicting Gastroesophageal Reflux Disease
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Background : Gastroesophageal reflux disease (GERD) is one of chronic gastrointestinal diseases in which patient may be asymptomatic or was complained from heartburn and regurgitation or pulmonary symptoms. Aim of the study : Examine the serum level of sHLA-G in GERD patients and can be used as a biomarker for early detection of GERD disease. Materials and methods : The design of the study was a case- control prospective enrolled forty patients consulted Gastroenterology Unit- Al-Kindy Teaching Hospital, were diagnosed as GERD by their physician, and compared to second forty control healthy group form January-2023 to May-2024. Serum used for quantitative assessment of soluble HLA-G (sHLA-G) using a sandwich enzyme-linked immunosorbent a

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Publication Date
Thu Oct 01 2015
Journal Name
Journal Of Engineering
Predicting Crop Coefficient Values of Cucumber (Cucumis sativus) inside Greenhouse
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The objective of the study was to predict crop coefficient (K) values for cucumber inside the greenhouse during the growing season 2014, using watermarks gypsum blocks and atmometer c apparatus during the growing stages and to compare the predicted values of the crop coefficient with different methods and approaches. The study was conducted in the greenhouses field within Al-Mahawil Township, 70 km south of Baghdad, Iraq. The watermarks soil water sensors and atmometer apparatus were used to measure crop evapotranspiration and reference evapotranspiration on daily basis, respectively. The comparison and the statistical analysis between the calculated K in this study and values obtained from greenhouse gave a good agreement. The root mean

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Publication Date
Fri Dec 03 2021
Journal Name
2021 4th International Conference On Advanced Communication Technologies And Networking (commnet)
Methodology for Predicting the Optimum Design of Radio-Electronic Devices
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Publication Date
Wed Mar 01 2023
Journal Name
Al-khwarizmi Engineering Journal
Yearly Energy, Exergy, and Environmental (3E) Analyses of A Photovoltaic Thermal Module and Solar Thermal Collector in Series
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The annual performance of a hybrid system of a flat plate photovoltaic thermal system and a solar thermal collector (PVT/ST) is numerically analyzed from the energy, exergy, and environmental (CO2 reduction) viewpoints. This system can produce electricity and thermal power simultaneously, with higher thermal power and exergy compared to conventional photovoltaic thermal systems. For this purpose, a 3D transient numerical model is developed for investigating the system's performance in four main steps: (1) investigating the effects of the mass flow rate of the working fluid (20 to 50 kg/h) on the temperature behavior and thermodynamic performance of the system, (2) studying the impacts of using glass covers on the different parts of the s

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Publication Date
Thu Sep 15 1988
Journal Name
Physical Review B
Effect of doping percentages on the conductivity and energy gap of<i>a</i>-Si thin films
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Publication Date
Sun Jul 09 2023
Journal Name
Journal Of Engineering
Laminar Forced Convection of Dusty Air through Porous Media in a Vertical Annulus
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An experimental and numerical study has been carried out to investigate the forced convection heat transfer by clean or dusty air in a two dimensional annulus enclosure filled with porous media (glass beads) between two vertical concentric cylinders. The outer cylinder is of (82 mm) outside diameters and the inner cylinder of (27 mm) outside diameter. Under steady state condition; the inner cylinder surface is maintained at a high temperature by applying a uniform heat flux and the outer cylinder surface at an ambient temperature. The investigation covered values of input power of (6.3, 4.884, 4.04 and 3.26 W), Reynolds number values of (300, 700, 1000, 1500, and 2000) and dust ratio values (density number N) of (2, 4, 6 and 8). A comput

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Publication Date
Sat Feb 05 2011
Journal Name
International Journal Of Chemical Reactor Engineering
Mass Transport Properties of a Flow-Through Electrolytic Reactor Using Zinc Reduction System
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An electrolytic process for the removal of Zn(II) from aqueous solution using a parallel amalgamated copper screens cathode operated in the flow through mode is proposed. The current-potential curves recorded at a rotating amalgamated copper disc electrode were used to determine diffusion coefficient of Zn(II). The performance of electrolytic reactor was investigated by using different flow rates at initial zinc ion concentration(48 mg/L). Taking into account the residential Zn(II) concentration, the best results were obtained for cathode potential of (-1.35 V vs. SCE) at flow rate (320 L/h). Zinc ion concentration was found to decrease from 48 mg/L to 1 mg/L during 120 min. of electrolysis. The experimental data are well correlate

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Publication Date
Mon May 01 2017
Journal Name
The Journal Of Immunology
Resveratrol improves a murine model of asthma through alterations in the gut microbiome
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Abstract<p>Asthma is a condition characterized by bronchial spasms, inflammation, and mucous hypersecretion which leads to difficulties in respiration. Asthmatic patients are usually presented with recurrent attacks of coughing, wheezing, and shortness of breath which could be life-threatening. More than three million cases of asthma in the United States are diagnosed annually. Resveratrol, a polyphenolic stilbene, is known to be useful in controlling asthmatic attacks via different molecular mechanisms within the lung epithelium and infiltrating immune cells. However, few studies mentioned the effect of resveratrol on the microbiome in ovalbumin-induced asthma mouse model. In this study, we ind</p> ... Show More
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Publication Date
Tue Mar 31 2020
Journal Name
College Of Islamic Sciences
Ruling on conducting a marriage contract through modern means of communication Juristic study
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This research dealt with highlighting the images of marriage through the modern means of communication and the legal ruling for it. Dowry even be knotted on them; because they are then one of the parties to the contract and contracted in one contract, and this is prohibited by law and law and common sense.

It turns out that it is permissible to advertise marriage through the Internet in accordance with the rules and standards that preserve values ​​and morals and safeguard dignity and chastity. The acts in Islamic law are vested with intentions. If intentions are true, then the act is true, and Internet marriage is what falls under this order.<

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Publication Date
Tue Feb 01 2022
Journal Name
Journal Of Physics: Conference Series
Study the effect of gamma Irradiation on the Superconducting Properties of HgBaSrCa2Cu3O8+δ
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