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.
The degradation performance of aqueous solution of pesticide Alachlor has been studied at solar pilot scale plant in two photocatalytic systems: homogeneous photocatalysis by photo-Fenton and heterogeneous photocatalysis with titanium dioxide. The pilot scale system included of compound parabolic collectors specially designed for solar photocatalytic applications, and installed at University of Baghdad, Department of Environmental Engineering back yard. The influence of different concentrations, H2O2 (200-2400 mg/l), Fe+2(5- 30 mg/l) and TiO2 (100-500 mg/l) and their relationship with the degradation efficiency were studied.
The COD removal efficienc
... Show MoreBackground: Oral lichen planus is one of the most common dermatological diseases presenting in the oral cavity. Hence, viral infection of the oral mucosa may be involved in the pathogenesis of oral lichen planus, Taking in to consideration the oncogenic potential of HSV-1, this study aimed to assess the presence of Herpes Simplex Virus type one by direct immunoflourescent in oral lichen planus. This study aimed to assess the presence of HSV type1 by direct immunofluorescent in histopathologically diagnosed OLP Material and Method: Twenty formalin fixed embedded tissue blocks of oral lichen planus with 2 Positive control cases were taken from patients having infection with herpes labialis, US Biological herpes simplex virus-1 Glycoprotein
... Show MoreNew evidence on nanotechnology has shown interest in the creation and assessment of nanoparticles for cancer treatment. Worldwide, a wide range of tumor-targeted approaches are being developed to reduce side effects and boost the efficacy of cancer therapy. One strategy that shows promise is the use of metallic nanoparticles to increase the radio sensitization of the cancer cells while reducing or maintaining the normal tissue complication probability during radiation therapy. In this study, atmospheric plasma was created using argon gas to create Au NPs using the plasma jet scheme, and their ability to induce apoptosis as an anticancer mechanism was tested. Aqueous gold tetrachloride salts (HAuCl4·3H2O) ere used to produce gold nanopartic
... Show MoreIn this work, electron number density calculated using Matlab program code with the writing algorithm of the program. Electron density was calculated using Anisimov model in a vacuum environment. The effect of spatial coordinates on the electron density was investigated in this study. It was found that the Z axis distance direction affects the electron number density (ne). There are many processes such as excitation; ionization and recombination within the plasma that possible affect the density of electrons. The results show that as Z axis distance increases electron number density decreases because of the recombination of electrons and ions at large distances from the target and the loss of thermal energy of the electrons in high distance
... Show MoreIMPLICATION OF GEOMECHANICAL EVALUATION ON TIGHT RESERVOIR DEVELOPMENT / SADI RESERVOIR HALFAYA OIL FIELD
Absorption properties (Attenuation coefficient, the percentage of the reflection, and the percentage of absorption) in x-band have been investigated in this paper for novolac – alumina- graphite mixture. Using novolac as the host material, the samples are prepared with alumina concentrations (5%,10%,15%,20%) and graphite concentrations (5%,10%) with thickness equal to 2.2mm .Network analyzer produced by HP-8510 was used in this work to measure the attenuation coefficient. The samples (3, 5) have good attenuation of wave with bandwidth of frequencies. The maximum of attenuation is -25dB at frequency 10.28GHZ in sample (3) which has concentrations (80%novolac,10%alumina,and 5% graphite) and -24 dB at frequency 10.56GHZ in sample (5) whic
... Show MoreBendable concrete, also known as Engineered Cementitious Composite (ECC) is a type of ultra-ductile cementitious composites reinforced with fibres to control the width of cracks. It has the ability to enhance concrete flexibility by withstanding strains of 3% and higher. The properties of bendable concrete mixes (compressive strength, flexural strength, and drying shrinkage) are here assessed after the incorporation of supplementary cementitious materials, silica fume, polymer fibres, and the use of ordinary Portland cement (O.P.C) and Portland limestone cement (IL). Mixes with Portland limestone cement show lower drying shrinkage and lower compressive and flexural strength than mixes with ordinary Portland cement, due to the ratio o
... Show MoreIn this manuscript has investigated the synthesis of plasma-polymerized pyrrole (C4H5N) nano-particles prepared by the proposed atmospheric pressure nonequilibrium plasma jet through the parametric studies, particularly gas flow rate (0.5, 1 and 1.5 L/min). The plasma jet which used operates with alternating voltage 7.5kv and frequency 28kHz. The plasma-flow characteristics were investigated based on optical emission spectroscopy (OES). UV-Vis spectroscopy was used to characterize the oxidization state for polypyrrole. The major absorption appears around 464.1, 449.7 and 435.3 nm at the three flow rate of argon gas. The chemical composition and structural properties of the
... Show MoreIn this paper we report the use of supersonic jet laser induced fluorescence (LIF) spectroscopy to facilitate the study of the spectra of some organometallic sandwich compounds particularly the metallocenes. The charge-transfer processes within these compounds, especially ligand to metal charge transfer within decamethylrhenocene ( - C5 Me5)2 Re were of particular interest. The spectrum shows a high degree of structures, indicating that there are several levels populated and these molecules are able to undergo many possible transitions