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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 Nov 08 2023
Journal Name
Technologies And Materials For Renewable Energy, Environment, And Sustainability: Tmrees23fr
Studying the relationship between the number of unit cells and the dislocation density of a crystal through the x-ray diffraction pattern of barium oxide nanoparticles
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In this research, the X-ray diffraction pattern was used, which was obtained experimentally after preparation of barium oxide powder. A program was used to analyze the X-ray diffraction lines of barium oxide nanoparticles, and then the particle size was calculated by using the Williamson-Hall method, where it was found that the value of the particle size is 25.356 nm. Also, the dislocation density was calculated, which is equal to1.555 x1015 (lines/nm2), and the value of the unit cell number was also calculated, as it is equal to 23831.

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Publication Date
Wed Apr 14 2021
Journal Name
Wireless Personal Communications
A Partial CSI Estimation Approach for Downlink FDD massive-MIMO System with Different Base Transceiver Station Topologies
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Massive multiple-input multiple-output (massive-MIMO) is a promising technology for next generation wireless communications systems due to its capability to increase the data rate and meet the enormous ongoing data traffic explosion. However, in non-reciprocal channels, such as those encountered in frequency division duplex (FDD) systems, channel state information (CSI) estimation using downlink (DL) training sequence is to date very challenging issue, especially when the channel exhibits a shorter coherence time. In particular, the availability of sufficiently accurate CSI at the base transceiver station (BTS) allows an efficient precoding design in the DL transmission to be achieved, and thus, reliable communication systems can be obtaine

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Publication Date
Thu Dec 29 2016
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Univariate and Simplex Optimization for The Analysis of Diphenhydramine-HCl Through Ion-pair Formation
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    A Simple, rapid and sensitive extractive and spectrophotometric method has been described for the analysis of diphenhyldramine –HCl (DPH) in pure form and in pharmaceutical formulations. The method is based on the formation of chloroform soluble ion-pair  complex with Bromophenol blue(BPB) in a phthalate buffer at pH 3.0.The extracted complex shows maximum absorbance at 410 nm. Beer's law is obeyed in the concentration range 0.2-25.0 µg.ml-1. The molar absorptivity and Sandell's sensitivity for the system being  2.416x104 L.mol-1.cm-1 and 0.012µg.cm-2, respectively. The limit of detection was found to be 0.155 µg.ml-1.           The proposed me

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Publication Date
Sat Dec 31 2022
Journal Name
Journal Of Economics And Administrative Sciences
Improving Customer Value Through the Integral of Techniques Quality Function Deployment and Value Engineering
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Health service institutions suffer from challenges resulting from the great changes that our world is witnessing today.  This has affected the value that these institutions add to the patient.

This research aims to identify the effect of integrating each of the techniques of QFD and value engineering for the health services provided to the patient to improve the value for him and thus obtain his satisfaction, which is reflected in the reputation of the surveyed hospitals. To achieve this, the descriptive analytical method was used, and a questionnaire was designed to collect the necessary data, which represents a measure of this research. The questionnaire was distri

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Publication Date
Thu Mar 30 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Preparation and In Vitro Permeation of Chlopheniramine Maleate (CPM) from Gel through Rat Skin
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Chlopheniramine maleate ( CPM ) , is  one  of   the  H- receptor antagonist  ,  widely used  in allergic  diseases ,like skin rash  and  pruritis .CPM 3%w/w was successfully  loaded in  2%w/w  sodium alginate (SA)    as a gel    base ,  and  to be considered   as  a  selected  formula .It was found  that  the diffusion   of  CPM    through   the  skin  of  albino  rat   was     increased   as  the concentration  of  CPM  increased from 2 %w/w sodium alginate  ,  More

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Publication Date
Fri Oct 01 2021
Journal Name
Chemistryopen
Bonding, Aromaticity and Isomerization of Furfuraldehyde through <i>Off</i> ‐Nucleus Isotropic Magnetic Shielding
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Off-nucleus isotropic magnetic shielding (σiso(r)) and multi-points nucleus independent chemical shift (NICS(0-2 Å)) index were utilized to find the impacts of the isomerization of gas-phase furfuraldehyde (FD) on bonding and aromaticity of FD. Multidimensional (1D to 3D) grids of ghost atoms (bqs) were used as local magnetic probes to evaluate σiso(r) through gauge-including atomic orbitals (GIAO) at density functional theory (DFT) and B3LYP functional/6-311+G(d,p) basis set level of theory. 1D σiso(r) responses along each bond of FD were examined. Also, a σiso(r) 2D-scan was performed to obtain σiso(r) behavior at vertical heights of 0–1 Å above the FD plane in its cis, transition state (TS) and trans forms. New techniques fo

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Publication Date
Sun Dec 01 2002
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
DESCRIPTION OF A NEW SPECIES OF LEUCOSTOMA MEIGEN (DIPTERA: TACHINIDAE) FROM IRAQ
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This work includes a detailed description of the Leucostoma nigricorpuris sp. nov. from
Iraq. Locality, host plants and data of collection were given.

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Publication Date
Thu Mar 30 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Preparation of a New Dosage Form of Metoclopramide Hydrochloride as Orodispersible Tablet
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Metoclopramide HCl (MTB) is a potent antiemetic drug used for the treatment of nausea and vomiting. Many trials were made to prepare a satisfactory MTB orodispersible tablet using direct compression method.Various super disintegrants were used in this study which are croscarmellose sodium (CCS), sodium starch glycolate (SSG) and crospovidone (CP). The latter was the best in terms of showing the fastest disintegration time in the mouth.Among the different diluents utilized, it was found that a combination of microcrystalline cellulose PH101 (MCC 101), mannitol, dicalcium phosphate dihydrate (DPD) and Glycine was the best in preparing MTB orodispersible tablet with fastest disintegration time in the mouth.The physical parameters of the pre

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Publication Date
Wed May 15 2024
Journal Name
Iraqi Journal Of Applied Physics
Effect of Solvent on Spectroscopic Characteristics and Energy Transfer Processes of Some Laser Dyes
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Publication Date
Thu Apr 27 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Theory and Calculation of the Reorganization Energy of Electron Transfer at Liquid/Liquid Interface
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A description of the theoretical of the reorganization energies have been described  according to the outer-sphere Marcus model .It  is a given expression according this model unable to evaluate the reorganization energy for electron transfer at liquid /liquid interface. The spherical model approach have been used to  evaluate the radius of donor and acceptor liquid alternatively .Theoretical results of  the reorganization free energy for electron transfer at liquid/liquid interface system was  carried out . Matlap program is then used to calculate 𝐸0 for electron transfer reaction between water donor stated and many liquid acceptor state. This shows a good  agreement with the experiment. The results

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