Preferred Language
Articles
/
EBZ7oooBVTCNdQwC5qJW
Tubular Magnetic Shielding Scan (TMSS): A New Technique for Molecular Space Exploration. (i) The Case of Aromaticity of Benzene and [<i>n</i>]Paracyclophanes
...Show More Authors

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.

Scopus Clarivate Crossref
View Publication
Publication Date
Mon Aug 01 2022
Journal Name
Optik
Assessing the optoelectronic performance of d-orbital doped cubic HfO2: The case of W, Nb, and Mo
...Show More Authors

This contribution provides an atomistic understanding into the impact of W, Nb, and Mo co-substitution at Hf-site of cubic HfO2 lattice to produce Hf1−xTMxO2 system at x = 25%. The calculations have been performed under the framework of density functional theory supported by Habbured parameter (DFT+U). Structural analysis demonstrates that the recorded lattice constants is in good coherence with the previously published results. For the lattice parameters, contraction by 1.33% comparing with the host system has been reported. Furthermore, the doping effect of TM on the band gap leads to its reduction in the resulting Hf0.75TM0.25O2 configurations. The partial density of states (PDOS) indicate that hybridization through localized electroni

... Show More
View Publication
Scopus (5)
Crossref (3)
Scopus Clarivate Crossref
Publication Date
Sat Apr 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
Risk Analysis of Projects Accordance with the Professional Project Management System: A case- Study Mansur Construction Contracting Company here
...Show More Authors

The research aims to identify the risks faced by projects and work on the administration, such as those risks by using professional Project Management System (Project Management Professional) by identifying those risks and their impact on the objectives of the project, if they occur and to provide appropriate responses to Ha.autam search application on the draft Law Faculty port by the General Mansour Construction Contracting company has been using a method personal interview with the heads of departments and project managers in the Al-Mansour and tools descriptive and quantitative analysis as was used (likelihood and impact of risk analysis, Ai_kaoa scheme Sbb- effect, analysis of probability and impact, risk matrix (probability

... Show More
View Publication Preview PDF
Crossref
Publication Date
Tue Jul 01 2014
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
A NEW HOST RECORD FOR TOMATO LEAF MINER TUTA ABSOLUTA (MEYRICK, 1917) IN BAGHDAD PROVINCE, IRAQ
...Show More Authors

  In 2010, the tomato leaf miner Tuta absoluta (Meyrick, 1917) was reported for the first time in Iraq. The larvae can feed on all parts of tomato plants and can damage all the growth stages. The main host plant is tomato, Lycopersicon esculentum, but it can also attack other plants in Solanaceae family. In this study it was found attacking alfalfa plants, Medicago sativa in Baghdad Province. This finding reveals that alfalfa also serves as a host plant for T. absoluta in Iraq.

View Publication Preview PDF
Publication Date
Fri Feb 26 2021
Journal Name
Iraqi Journal Of Science
Milk Thistle Leaves Aqueous Extract as a New Corrosion Inhibitor for Aluminum Alloys in Alkaline Medium
...Show More Authors

The aqueous extract of milk thistle (Silybum marianum) leaves as a green corrosion inhibitor for AA7051 aluminum alloy in sodium hydroxide solution was investigated at a range of temperatures. Potentiodynamic polarization findings exhibit a mixed–type inhibitor with directly increased inhibition efficiency with the concentration of inhibitor. The adsorption of the inhibitor on aluminum alloy obeys Langmuir isotherm and the kinetic as well as thermodynamic parameters were measured and discussed.

View Publication Preview PDF
Scopus (5)
Crossref (1)
Scopus Crossref
Publication Date
Wed Jun 11 2003
Journal Name
Iraqi Journal Of Laser
Microdrop Size Measurement in a Mixing Unit Using Laser Technique
...Show More Authors

One of the troublesome duties in chemical industrial units is determining the instantaneous drop size distribution, which is created between two immiscible liquids within such units. In this work a complete system for measuring instantaneous droplet size is constructed. It consists of laser detection system (1mW He-Ne laser), drop generation system (turbine mixer unit), and microphotography system. Two immiscible liquids, water and kerosene were mixed together with different low volume fractions (0.0025, 0.02) of kerosene (as a dispersed phase) in water (as a continuous phase). The experiments were carried out at different rotational speed (1180- 2090 r.p.m) of the turbine mixer. The Sauter mean diameter of the drops was determined by la

... Show More
View Publication Preview PDF
Publication Date
Mon Jun 29 2015
Journal Name
Separation Science And Technology
An acidic injection well technique for enhancement of the removal of copper from contaminated soil by electrokinetic remediation process
...Show More Authors

Scopus (15)
Crossref (4)
Scopus Clarivate Crossref
Publication Date
Sun Dec 30 2001
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Production of Methyl Ethyl Ketone from N-Butane
...Show More Authors

View Publication Preview PDF
Publication Date
Sat Oct 19 2024
Journal Name
Chemical Papers
Hydroisomerization of n-hexane over Pt/TiO2 catalysts
...Show More Authors

One of the most important processes to obtain gasoline with high octane numbers is isomerization. In this paper, Pt/TiO2 was prepared successfully by using the sol–gel method by hydrolysis of titanium tetraisopropoxide as a titania source with ethanol and then platinum was loaded on the synthesized catalyst; the result shows that the sample prepared has a good crystallinity with a surface area of about 85 m2 /g and a pore volume of 0.1938 cm3 /g, while XRD shows that the prepared sample was anatase phase. The efect of both temperature and liquid hourly space velocity of the prepared catalyst was achieved by hydroisomerization of n-hexane in a fxed bed reactor with a temperature of 200–275 °C and LHSV 0.5–2h−1. The results show

... Show More
View Publication
Crossref
Publication Date
Wed Dec 30 2009
Journal Name
Iraqi Journal Of Physics
Electrical Investigation of PSi/Si (n-type) structure
...Show More Authors

In this work, porous Silicon structures are formed with photochemical etching process of n-type Silicon(111) wafers of resistivity (0.02.cm) in hydrofluoric acid (HF) of concentration (39%wt) under light source of tungeston halogen lamp of (100 Watt) power. Samples were anodized in a solution of 39%HF and ethanol at 1:1 for 15 minutes. The samples were realized on n-type Si substrates Porous Silicon layers of 100m thickness and 30% of porousity. Frequency dependence of conductivity for Al/PSi/Si/Al sandwich form was studied. A frequency range of 102-106Hz was used allowing an accurate determination of the impedance components. Their electronic transport parameters were determined using complex impedance measurements. These measu

... Show More
View Publication Preview PDF
Publication Date
Sun Dec 07 2014
Journal Name
Baghdad Science Journal
Synthesis of N –sulfamethoxazolederivative imide on polymeric chain
...Show More Authors

The present work involved synthesis of several new N-Sulfamethoxazol derivatives imide on Polymeric chain by two steps. The first stip involved preparation of N- (sub.orunsub benzoyl and sub unsub acetyl) amidyl sub sulfamethoxazole (1-5) by condensation of sulfamethoxazole drug with many substituted acid chloride, then the second step include, preparation new five N-(acrly-N–sub or unsub benzoyl) imidyl substituted sulfamethoxazol(6-10) by reaction of poly acryloyl chloride with the prepared compound (1-5) in first stepin asuitable solvent in the presenceamount triethylamine (Et3N) with heating. The structure confirmations of all polymers wereconfirmed using FT-IR,1H-NMR,13C-NMR and UV spectroscopy. Other physical properties including so

... Show More
View Publication Preview PDF
Crossref