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.
A calculation have been carried out for determination some of the spectroscopic properties of Hydrogen Iodide HI molecules such as, the intensity of the absorption spectrum as a function of the variation of the temperature ranging from 10 to 1000 K. This study shows that the populations and hence intensity of the molecule increased as the temperature increased. Another determination of the maximum rotational quantum number Jmax of N2 , CO , BrF AgCl and HI molecules has been carried out.
The discovery of novel therapeutic molecules is always difficult, and there are a variety of methodologies that use the most diverse and innovative medicinal chemistry approaches. One such approach is the deuteration technique: Deuteration is the process of substituting deuterium for hydrogen in a molecule. When compared to the drug molecule, its deuterated analogues may retain the features of the original molecule and, in some cases, improve its pharmacological activity, with fewer side effects and lower toxicity. Metronidazole is a commonly used antibiotic to treat anaerobic bacterial infections, protozoal and microaerophilic bacterial infections. Met
... Show MoreBackground: The Titanium and its alloys are suitable for dental implant and medical applications. Biocompatibility of the materials is a major factor in determining the success of the implant and has a great impact on their rate of osseointegration. The aim of this study was to evaluate the biocompatibility and cytotoxicity of Ti2AlC in comparison to CPTi & Ti6Al7Nb in rabbits. Materials and Methods: 10 male New Zealand White rabbits, weighing (2-2.5 kg), aged (10-12 months) were used in this study. Cylindrical implants were prepared from the study materials (CPTi, Ti6Al7Nb and Ti2AlC) with (8mm) height and (3mm) diameter for the evaluation of tissue response and disc specimens were prepared with (6 mm) diameter and (2 mm) thickness for ev
... Show MoreWith the growth of democratic thought in our country, widened the trading term
citizenship to the magnitude of the meanings of participation in political life, economic, social
and cultural rights, as the recipe ( citizen ) does not mean only affiliation to the homeland and
link him as a child , but is as such an actor in various fields has his being independent , and
own convictions and the right to freely express his views and personal choices and play a
positive role in public life . Do not correct the democratic structure of any state without the
manifestation of the spirit of citizenship in the relations of each individual citizen to state
institutions.
The current research aims to Pfhom definition of citizen
ten albino male rates were orally treated daily 20% and 30% ethanol for 30 days treatment with 30%ethanol caused of hippocampuse of darckness google hospital patients
Serine Palmitoyltransferase SPT is the key enzyme in the de novo sphingolipids biosynthesis pathway in eukaryotes, including the intracellular parasite Leishmania. Previous studies showed that this enzyme SPT is expressed only in divided promastigote forms and it is non-essential in the amastigotes form of Leishmania major, which is known as the old world leishmaniasis. In this study we have studied the viability of new world lesihamniasis, Leishmania mexicana. Cytotoxicity test used to determine the effect of the SPT inhibitor myriocin which did not significantly affect the viability of the two forms of the in vitro cultures of the parasite p<0.05, procyclic promastigotes and amastigotes, in which cell viability for miltefosine trea
... Show MoreFor a nonempty subset X of a group G and a positive integer m , the product of X , denoted by Xm ,is the set Xm = That is , Xm is the subset of G formed by considering all possible ordered products of m elements form X. In the symmetric group Sn, the class Cn (n odd positive integer) split into two conjugacy classes in An denoted Cn+ and Cn- . C+ and C- were used for these two parts of Cn. This work we prove that for some odd n ,the class C of 5- cycle in Sn has the property that = An n 7 and C+ has the property that each element of C+ is conjugate to its inverse, the square of each element of it is the element of C-, these results were used to prove that C+ C- = An exceptio
... Show MoreThe measurement of minority carrier lifetime (MCLT) ofp-n Si fabricated with aid of laser doping technique was reported. The measurement is achieved by using open circuit voltage decay (OCVD) technique. The experiment data confirms that the value of MCLT and proftle of Voc decay were very sensitive to the doping laser energy.