Aromaticity reversals between the electronic ground (S0) and low-lying singlet (S1, S2) and triplet (T1, T2, T3) states of naphthalene and anthracene are investigated by calculating the respective off-nucleus isotropic magnetic shielding distributions using complete-active-space self-consistent field (CASSCF) wavefunctions involving gauge-including atomic orbitals (GIAOs). The shielding distributions around the aromatic S0, antiaromatic S1 (1Lb), and aromatic S2 (1La) states in naphthalene are found to resemble the outcomes of fusing together the respective S0, S1, and S2 shielding distributions of two benzene rings. In anthracene, 1La is lower in energy than 1Lb, and as a result, the S1 state becomes aromatic, and the S2 state becomes antiaromatic; the corresponding shielding distributions are found to resemble extensions by one ring of those around the S2 and S1 states in naphthalene. The lowest antiaromatic singlet state of either molecule is found to be significantly more antiaromatic than the respective T1 state, which shows that it would be incorrect to assume that the similarity between the (anti)aromaticities of the S1 and T1 states in benzene, cyclobutadiene, and cyclooctatetraene would be maintained in polycyclic aromatic hydrocarbons.
The solution to the problems and challenges of the twenty-first century requires the absorption of many transformations, such as demographic change, poverty reduction, the expansion of safe and clean energy without affecting the environment, as well as reducing health risks and other transitions. It also requires greater cooperation than is possible in the current global system, because both of these constraints and challenges, even if addressed locally or nationally, are because of the potential for their transnational impact, that is, their impact on the lives of people at the global level, Which is necessary to be fully addressed unless it is guided by a comprehensive global vision. This is what environmental governance provides in te
... Show MoreThis approach was developed to achieve an accurate, fast, economic and sensitivity to estimation of diphenhydramine Hydrochloride. The dye that produced via reaction between diphenhydramine HCl with thymol blue in acidic medium pH ≈ 4.0. The ion pair method include an optimization study to formed yellowcolored that extraction by liquid – liquid method. The product separated of complexes by using by chloroform solution measured spectrophotometry at 400 nm. The analysis data at optimum conditions showed that linearity concentration in a range of calibration curve 1.0 – 50 μg /mL, limit of detectionand limit of quantification 0.0786 and 0.2358 μg/mL respectively. The molar absorptivity and Sandell’s sensitivity were 1.8 × 10 -4 L/mo
... Show MoreB3LYP density functional is utilized for probing the effect of decorating Al, Ga, and In on the sensing performance of a boron phosphide nanotube (BPNT) in detecting the 2-chloroethanol (CHE) molecule. We predict that the interaction of pure BPNT with CHE is physisorption, and the sensing response (SR) of BPNT is approximately 6.3. The adsorption energy of CHE is about − 26.3 to − 91.1, − 96.6, and − 100.3 kJ/mol, when the Al, Ga, and In metals are decorated on the BPNT surface, respectively. This indicates that the decorated metals significantly strength the interaction. Also, the corresponding SR meaningfully rises to 19.4, 41.0, and 93.4, indicating that by increasing the atomic number of metals, the sensitivity i
... Show MoreIn this manuscript divide into two parts the first experimental and the second theoretical. The experimental part of polyvinyl chloride (PVC) can be used with aluminum (30%). Nanomaterials are synthesized by a laser pulse melting solution by ethanol. The effect of laser on the structural, morphological, optical, and electrical properties of nanoparticles (PVC) was examined by UV spectroscopy, x-ray diffraction (XRD), electron microscopy (TEM). The theoretical part of the DFT can be used to approximate the generalized gradient of the Perdew, Burke, and Ernzerhof (PBE) / 6-31G (d) groups, which were created using additional Gaussian 09 software through Gaussian 5.08. To build PVC nanocrystal pure which chemical formula [(C2H3Cl)n] and build (
... Show MoreOpportunistic fungal infections due to the immune- compromised status of renal transplant patients are related to high rates of morbidity and mortality regardless of their minor incidence. Delayed in identification of invasive fungal infections (IFIs), will lead to delayed treatment and results in high mortality in those populations. The study aimed to assess the frequency of invasive fungal infection in kidney transplant recipients by conventional and molecular methods. This study included 100 kidney transplant recipients (KTR) (75 males, and 25 females), collected from the Centre of Kidney Diseases and Transplantation in the Medical City of Baghdad. Blood samples were collected during the period from June 2018 to April 2019. Twent
... Show MoreThe study was conducted to determine the effect Toxoplasma gondii and the efficacy of azithromycin and garlic tablets on the treatment of acute murine toxoplasmosis and observe the histopathological changes due to infection. 60 Albino mice were divided into six groups, and their survival rate, pathology, bioassay trial and immunofluorescence were observed. Results revealed that azithromycin (250 mg/kg/day) given to infected mice increased the survival rate (90% on day 7 PI) and decreased the histopathological changes when compared with the control groups. Garlic tablets (500 mg/kg/day) had lesser effect on infected mice, and the survival rate (40% at days 6 and 7 PI) was lower than the groups treated with azithromycin. The group treated wit
... Show MoreThe following study was conducted to investigate the correlation between the expression of three different genes (NOB1, DDX47, CD101( with the occurrence and development of chronic myeloid leukemia (CML) in Iraq. The difference in the expression of these genes between patients and healthy controls was studied. Moreover the correlation of age and gender with CML occurrence and comparing with control was also examined. Results showed significant increases in mean of gene expression level (ΔCt) of patient groups for all genes compared to the corresponding ΔCt means in control group, also the gene expression folding (2-ΔΔCt) reflect significant differences in the expression of these genes and CD101, mRNA showed the highest level in CML pati
... Show MoreIn spite of increasing clinical cases which caused by enteroviruses transferred by water and no documents about entericviruses in the Iraqi water standards. The use of coliphages as an indicator of enteroviruses and fecal pollution were suggested two procedures were applied . The first is Two-Step Enrichment Method and the second is Single Agar Layer Method. Both methods gives good results in Identification of coliphages through testing fifty different water samples (Tap water, Surface water and Bottled water) the study shows the presence of coliphages in fourteen samples.