Both traditional and novel techniques were employed in this work for magnetic shielding evaluation to shed new light on the magnetic and aromaticity properties of benzene and 12 [n]paracyclophanes with n = 3–14. Density functional theory (DFT) with the B3LYP functional and all-electron Jorge-ATZP and x2c-TZVPPall-s basis sets was utilized for geometry optimization and magnetic shielding calculations, respectively. Additionally, the 6-311+G(d,p) basis set was incorporated for the purpose of comparing the magnetic shielding results. In addition to traditional evaluations such as NICS/NICSzz-Scan, and 2D-3D σiso(r)/σzz(r) maps, two new techniques were implemented: bendable grids (BGs) and cylindrical grids (CGs) of ghost atoms (Bqs). BGs allow for the recording of magnetic shielding from the bent ring levels of [n]pCPs, while CGs provide tubular magnetic shielding scan (TMSS) maps detailing the magnetic shielding from a cylindrical region above and below the ring frame. Our findings suggest that smaller [n]pCPs with n < 6 exhibit deviations in the magnetic shielding above and below the ring, indicating a broken electron delocalization under the ring. In contrast, larger [n]pCPs tend to behave similarly to benzene in terms of magnetic shielding. Moreover, we found that shorter polymethylene chains of [n]pCPs exhibit significantly higher magnetic shielding interactions with the ring. Both of the above techniques offer new and promising tools for characterizing nonplanar aromatic compounds, thereby contributing to a deeper understanding of their magnetic and electronic properties.
سلمان، ندى نجيب. 2015. التباين المكاني السكان الأميين في الوطن العربي للمدة 1990-2009. مجلة آداب ذي قار،مج. 4، ع. 15، ص ص. 101-126.
Y Adnan, H Atiyah, IH Neamah…, International Development Planning Review, 2024
In light of the limited sources of funding suffered by the Iraqi economy, it highlights the importance of enhancing the efficiency of public expenditure, and if the measurement of the efficiency of public expenditure and identify benchmarks first step of promoting efficiency, the adoption of scientific methods of analysis imperative in promoting the efficiency. Under this framework, the focus was on the methodologies used to measure the efficiency of public spending and supply analysis with trying statement strengths and weaknesses, and make use of it in the measurement of the efficiency of public spending in the Iraqi economy. As well as devise measurable indicators take into account the specificity of the Iraqi economy and the
... Show MoreThis research has been applied on 100 children (age 4 – 6 years) from three kindergartens distributed on basis of 43 children from the college of Education for women kindergarten (A) , 27 children from the governmental Al- Mustafa kindergarten (B) , and 30 children from the private Al – Baraom kindergarten (C) . Details concerning their school meals, already prepared at home , have been analyzed according to their dietary components taken from the tables of the dietary values .The statistical analysis results have shown no significant difference (p< 0.01) in the intake of energy , protein and thiamin between the children of A and C kindergartens while these children have significantly recieved higher amounts of the above nutrien
... Show MoreTo maintain a sustained competitive position in the contemporary environment of knowledge economy, organizations as an open social systems must have an ability to learn and know how to adapt to rapid changes in a proper fashion so that organizational objectives will be achieved efficiently and effectively. A multilevel approach is adopted proposing that organizational learning suffers from the lack of interest about the strategic competitive performance of the organization. This remains implicit almost in all models of organizational learning and there is little focus on how learning organizations achieve sustainable competitive advantage . A dynamic model that captures t
... Show MoreThe aim of this research is analysis the effect of the changes in (GDA, g, inflation) at average and standard economic curriculum in composition of the models, depending on SPSS program in analysis, and according to available date from central bank of Iraq and during the period from 2003 to 2018 and by using OLS and estimate of the equation and the results showed a statistical significance relation in incorporeal level 5% and the R2 value equal to 92.1 refer to the changes in independent variables explain 92% of changes of unemployment and the independent variables effect are very limit depend on estimated parameters in the model and respectively (0.986,0.229,-0.060), the research recommended necessity to active the inve
... Show MoreThis research aims at identifying the level of quality of University environment according to the viewpoint of female students taking the College of Sciences for Woman an example, as represented in the college units as registration unit and the unit of students' affairs, the curricula, instructors, study halls, the college library, scientific labs, computer access, stationary and photocopying services, health care center, the unit of artistic, cultural and sportive activity, the canteen, the college gardens, college buildings and equipment and bathrooms. To achieve the objectives of the research, the researcher prepared a questionnaire to identify the viewpoints of female students concerning the extent of the availability of the standards o
... Show MoreReverse Phase High Performance Liquid Chromatography (RP-HPLC) was coupled with ultraviolet absorption sepectoscopy (UV) for separation and identification of Naphthalene, Acenaphthylene, Pyrene, Benz{a} anthracene and 1,3,2,4-Dibenzanthracene. RP-HPLC was performed on an ODS-C18 column (150×4.6 mm I.D) using acetonitrile–buffer phosphate as mobile phase. UV absorption spectra of the elutes was detected in 254 nm, and studying the chromatographic variables include organic modifier ratio, PH, column temperature and concentration of buffer to maximize resolution and minimize separation time. the results showed that using mobile phase( 80:20) v/v acetonitrile:0.01M phosphate buffer solution at PH 6 with flow rate 1ml/min and column te
... Show MoreAlizarin is one of the popularly used and wide separated compounds with a chemical name (1,2- dihydroxy-9,10-anthraquinone) which belong to the anthraquinones family that contain three aromatic conjugated rings and in the central rings it contains two ketonic groups.1
Previous studies on the synthesis and characterization of metal chelates with uracil by elemental analysis, conductivity, IR, UV-Vis, NMR spectroscopy, and thermal analysis were covered in this review article. Reviewing these studies, we found that uracil can be coordinated through the electron pair on the N1, N3, O2, or O4 atoms. If the uracil was a mono-dentate ligand, it will be coordinated by one of the following atoms: N1, N3 or O2. But if the uracil was bi-dentate ligand, it will be coordinated by atoms N1 and O2, N3 and O2 or N3 and O4. However, when uracil forms complexes in the form of polymers, coordination occurs through the following atoms: N1 and N3 or N1 and O4.