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 antimicrobial activity of two naphthoquinone semicarbazone derivatives (Two newly synthesized compounds) have been studied by using tube — diluation and disc plate technique. The effect of those derivatives upon pathogenic microorganism iso-lated from specimen(urine iwounds,stool, swabs, throat ....etc) have been studied also in comparison with the antibiotics (amikacin,ampicillin, carbencillin, cephalothin, cefoxitin,clindamycin ,erythromycin,gentamycin,penicillin,tetracylin and tri-methoprim. It was shown that derivative(1) had more effective against micro organ-ism than derivative(11).
The cellular and molecular toxicity effect of Aloe Vera crude extract on meristem cells of onion (Allium cepa) roots were studied . Different concentrations of this crude extract 20% ,10% ,5% ,2% ( and 40%) were used at different periods ; 24 ,48 and 72 hour . Number of chromosomal aberrations and the mitotic index was calculated . In addition, the genetic effects were observed by using randomly amplified polymorphic DNA ( RAPD ) technique . The results showed that the gel crud extract of Aloe vera had inhibition effects on the growth of the onion roots with 10% EC50 value. Significant effects of this gel crud extract were also observed on the chromosomal a
... Show MoreThe aim of this work is study the partical distribution function g(r12,r1) for Carbon ion cases (C+2,C+3,C+4) in the position space using Hartree-Fock's Wave function, and the partitioning technique for each shell which is represented by Carbon Ions [C+2 (1s22s2)], [C+3 (1s22s)] and [C+4 (1s2)]. A comparision has been made among the three Carbon ions for each shell. A computer programs (MATHCAD ver. 2001i) has been used texcute the results.
Background: Sirenomelia is a rare congenital malformation characterized by fusion of the lower limbs giving a characteristic mermaid-like appearance to the affected fetus. It is commonly associated with gastrointestinal, genitourinary, cardiovascular and musculoskeletal system defects.
Objective : To report the clinical manifestations of an extremely rare and complex malformation along with the associated anomalies.
Case report: A case of sirenomelia was reported in a one of a set of twin delivered at term by caesarean section to a 39 year old Iraqi mother. According to the search that has been done, it seems that this is the first reported case in this country. The following associated anomalies ( imperforate anus, absence of exte
All businesses seek to improve their levels of profits through various means, most notably their marketing channels, which ensure the delivery of their products to their customers in a safe manner in a timely manner. It considers losses to a minimum and that insurance companies place great interest in marine insurance losses because they often constitute huge amounts compared to other losses, hence the problem of research, which is centred on the type and size of the impact owned by the channel The Iraqi insurance company was chosen to be applied according to the intentional sample method because this company is closely related to the subject matter. The research has reached a set of conclusions, most notably that the choice of i
... Show MoreIntroduction: An aneurysmal bone cyst are enigmatic lesion of unknown cause and presentation and are difficult to distinguish from other lesions, it is a benign, but expansible tumor like lesion that generally occurs in the long bones. An aneurysmal bone cyst arising from the flat bone like clavicle is rare . Case presentation: We report a 12-year-old girl child with an aneurysmal bone cyst of the lateral third of left clavicle treated with enblock resection. The pathologic findings confirmed the diagnosis of aneurysmal bone cyst. The patient has been followed up for one year with no evidence of recurrence . Conclusion: En bloc resection can be curative and provide good results for this rare type of clavicle tumour.
Patients are very concerned about the lengthy nature of orthodontic treatment. It is necessary to find a non-invasive way to quicken physiologic tooth movement. This study's objective was to assess the effectiveness of low-intensity laser therapy in shortening the time and discomfort of orthodontic treatment. Experimental work: Using a split-mouth study to compare tooth movement with conventional treatment and laser-accelerated orthodontic tooth movement. A patient presenting with a class II division I malocclusion characterized by the misalignment of the upper and lower teeth as classified by Angle’s molar classification system was indicated to undergo fixed orthodontic appliance orthodontic treatment. The treatment plan involved bila
... Show MoreIntroduction: An aneurysmal bone cyst are enigmatic lesionof unknown cause and presentation and are difficult todistinguish from other lesions, it is a benign, but expansibletumor like lesion that generally occurs in the long bones. Ananeurysmal bone cyst arising from the flat bone like clavicleis rare .Case presentation: We report a 12-year-old girl child with ananeurysmal bone cyst of the lateral third of left clavicletreated with enblock resection. The pathologic findingsconfirmed the diagnosis of aneurysmal bone cyst. Thepatient has been followed up for one year with no evidenceof recurrence .Conclusion: En bloc resection can be curative and provide good results for this rare type of clavicle tumour.