This work revealed the spherical aromaticity of some inorganic E4 cages and their protonated E4H+ ions (E=N, P, As, Sb, and Bi). For this purpose, we employed several evaluations like (0D-1D) nucleus independent chemical shift (NICS), multidimensional (2D-3D) off-nucleus isotropic shielding σiso(r), and natural bond orbital (NBO) analysis. The magnetic calculations involved gauge-including atomic orbitals (GIAO) with two density functionals B3LYP and WB97XD, and basis sets of Jorge-ATZP, 6-311+G(d,p), and Lanl2DZp. The Jorge-ATZP basis set showed the best consistency. Our findings disclosed non-classical aromatic characters in the above molecules, which decreased from N to Bi cages. Also, the results showed more aromaticity in E4 than E4H+. The NBO analysis attributed the aromaticity in the above molecules to the residual density of the overlapping σ-bonding orbitals. So, the aromaticity in these molecules is unlike the classical aromaticity that is associated with electron delocalization. Scanning 1D σiso(r) variation along E−E bonds indicated a lowering in the shielding trend from N to Bi cages. The 3D results showed a similar decrease in the relative volumetric diffusion of the magnetic activity, whereas the volumetric ratio of V1ppm/V2ppm is almost constant for all the E4 cages.
The accumulation of toxic elements in vegetables and melons grown in agriculture, Brassica rapa - turnip, Solanum lycopersicum - tomato, Citrullus lanatus - watermelon, Capsicum annuum - bell pepper, Daucus carota - carrots, Cucurbita pepo - pumpkin, Cucumis melo - melon, and also Prunus armeniaca - apricot from fruit trees were analyzed. The excess of maximum allowable concentrations in agricultural crops of the element As by 1.65-1.75, Cd - 1.6-2.3, Cr -1.2-2.35, Cu -1.6-3.3, Ni - 1.16-3.53, Pb - 1.54-3.08, Al - 1.36-3.5, Sb - 2.0-33, Se - 1.1-3.3 times was established. The maximum allowable concentration of mercury in vegetables and melons was equal to 0.02 mg/kg,
... Show MoreAn environmentally begnin second derivative spectrometric approach was developed for the estimation of the dissociation constants pKa(s) of metformin, a common anti-diabetic drug. The ultraviolet spectra of the aqueous solution of metformin were measured at different acidities, then the second derivative of each spectrum was graphed. The overlaid second derivative graphs exhibited two isobestic points at 225.5 nm and 244 nm pointing out to the presence of two dissociation constants for metformin pKa1 and pKa2, respectively. The method was validated by evaluating the reproducibility of the acquired results by comparing the estimated values of the dissociation constants of two different strategies that show excellent matching. As we
... Show MoreSchizophrenia (ZP) is a common devastating cognitive disorder; however, the etiology of its incidence remains largely unclear yet. Although some evidence blames both environ ment and genetic factor as main drivers of ZP, but the clear mechanism of their effect elusive till now. Of interest, severe anemia conditions can lead to hypoxia in CNS which disturbs the normal structures and functions of some area in the brain resulting in abnormalities in the neurons communications and decrease synaptic plasticity. Additionally, modulation of cytoskeleton constituents is thought to participate to ZP development. Recently, it has been revealed that iron deficiency, which is the main cause of anemia, has a significant impact on the cytoskeleton
... Show MoreBackground: The use of electronic apex locators for working length determination eliminates many of the problems associated with the radiographic measurements (interference of anatomical structures, errors in projection such as elongation or shortening, and lack of three-dimensional representation). Its most important advantage over radiography is that it measures the length of the root canal to the apical constriction, not to the radiographic apex. The aim of this study was to assess the accuracy of a new fifth generation apex locator (Joypex 5) in recording the apical constriction and comparing it with a third generation apex locator (Root ZX) in vitro. Materials and method: Twenty four single-rooted sound human premolars, extracted for t
... Show MoreThe influence of SDBS, SLS, SLES, and SS as drag reducing agents on flow of Iraqi crude oil in pipelines was investigated in the present work. The effect of additive type, additive concentration, pipe diameter, solution flow rate, and the presence of elbows on the percentage of drag reduction (%Dr) and the amount of flow increases (%FI) was addressed. The maximum drag reduction was 55% obtained at 250 ppm SDBS surfactant flowing in straight pipes of 0.0508 m I.D. The dimensional analysis was used for grouping the significant quantities into dimensionless groups to reduce the number of variables. The results showed good agreement between the observed drag reduction percent values and the predicted ones with high value of the co
... Show MoreGod Almighty set out to build mosques, and he commanded to seek their architecture, and the competition for them, and allocate them with types of worship that are not valid in others, and to preserve their sanctity and not to be degraded and taken for mundane purposes and special benefits, because they are considered one of the most prominent features of Islam and the rituals of Islamic society, so this research came to show the rule Sharia in various and contemporary issues that are needed by the imams of the mosques, their rulers, and those responsible for them. Among the issues in which they have examined comparative juristic research and reached the most correct opinion are:
Building mosques over or under buildings and factories i
Statisticians often use regression models like parametric, nonparametric, and semi-parametric models to represent economic and social phenomena. These models explain the relationships between different variables in these phenomena. One of the parametric model techniques is conic projection regression. It helps to find the most important slopes for multidimensional data using prior information about the regression's parameters to estimate the most efficient estimator. R algorithms, written in the R language, simplify this complex method. These algorithms are based on quadratic programming, which makes the estimations more accurate.
The applications of herbal medicine have recently acquired growing interest in range of the prophylaxis and treatment of diseases. Olibanum has been used since ancient eras and several reports studied the pharmacological characteristics of boswellic acid, particularly their effect on the inflammatory response, analgesic properties, and anti-arthritic activity mostly in cell lines, but new approaches include animal models to assess these natural derivatives effects taking into consideration of being safer than synthetic preparations. The impact of olibanum oil on several parameters was studied in rats during this study. These included white blood cell (WBC) count, lactate dehydrogenase (LDH), and C reactive protein (CRP), as well a
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