Aromaticity, antiaromaticity and chemical bonding in the ground (S0), first singlet excited (S1) and lowest triplet (T1) electronic states of disulfur dinitride, S2N2, were investigated by analysing the isotropic magnetic shielding, σiso(r), in the space surrounding the molecule for each electronic state. The σiso(r) values were calculated by state-optimized CASSCF/cc-pVTZ wave functions with 22 electrons in 16 orbitals constructed from gauge-including atomic orbitals (GIAOs). The S1 and T1 electronic states were confirmed as 11Au and 13B3u, respectively, through linear response CC3/aug-cc-pVTZ calculations of the vertical excitation energies for eight singlet (S1–S8) and eight triplet (T1–T8) electronic states. The aromaticities of S

In this study, NAC-capped CdTe/CdS/ZnS core/double shell QDs were synthesized in an aqueous medium to investigate their utility in distinguishing normal DNA from mutated DNA extracted from biological samples. Following the interaction between the synthesized QDs with DNA extracted from leukemia cases (represents damaged DNA) and that of healthy donors (represents undamaged DNA), differential fluorescent emission maxima and intensities were observed. It was found that damaged DNA from leukemic cells DNA-QDs conjugates at 585 nm while intact DNA (from healthy subjects) DNA–QDs conjugates at 574 nm. The obtained results from the optical analyses indicate that the prepared QDs could be utilized as probe for detecting disrupted DNA th

      The objective of this research is employ the special cases of  function  trapezoid in the composition of fuzzy sets to make decision within the framework of the theory of games traditional to determine the best strategy for the mobile phone networks in the province of  Baghdad and Basra, has been the adoption of different periods of the  functions belonging to see the change happening in the matrix matches and the impact  that the strategies  and decision-making  available to each player and the impact on  societ

A simple setup of random number generator is proposed. The random number generation is based on the shot-noise fluctuations in a p-i-n photodiode. These fluctuations that are defined as shot noise are based on a stationary random process whose statistical properties reflect Poisson statistics associated with photon streams. It has its origin in the quantum nature of light and it is related to vacuum fluctuations. Two photodiodes were used and their shot noise fluctuations were subtracted. The difference was applied to a comparator to obtain the random sequence.

A New ligand, N-(2-oxo-1,2- Dihydropyrimidin-4- ylcarbamothioyl) Acetamide (DPA) was prepared by reaction of iso thiosyanate derivative with Cytosine. The ligand has been characterized through elemental analysis, H1 NMR, C13NMR, FT-IR, and UV Visible spectra, such ligand’s transition metal complexes have been characterized through conductivity measurement, FT-IR, UV Visible spectra and magnetic susceptibility, all the complexes of this ligand are solid crystal and molar ratio (2:1) (ligand: metal). The form of molecular for these complexes octa hedral. The general formula [M(DPA)2Cl2], where M+2 = (Mn, Co, Ni, Cu, Zn, Cd, Hg).

This study focused on determining the markers of Macrophage migration inhibitor (MIF), as well as the N-telopeptides of type I bone collagen (NTX), and some other parameters (alkaline phosphatase (ALP), vitamin D (Vit D), calcium (Ca), phosphorus (P), and magnesium (Mg), and their correlation with other parameters in osteoporosis. One hundred ten subjects were involved in the current study. There were two groups of patients: group I (30) women with severe osteoporosis and group II (30) women with mild osteoporosis. For comparison, 50 apparently healthy individuals were included as a control. Serum levels of MIF, and NTX were significantly higher in groups I and II as compared to the control group, which indicate that these two parameters

A new ligand [ 2-chloro-N- (1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro -1H-pyrazol- 4- ylcarbamothioyl)acetamide](L) was synthesized by reacting the Chloro acetyl isothiocyanate with 4-aminoantipyrine,The ligand was characterized by(C HNS) elemental microanalysis and the spectral measurements including Uv-Vis ,IR ,1H and13C NMR spectra, some transition metals complex of this ligand were prepared and characterized by Uv-Vis, FT-IR spectra, conductivity measurements, magnetic susceptibility and atomic absorption. From the obtained results the molecular formula of all prepared complexes were [M(L)2(H2O)2]Cl2 (M+2 =Mn, Co, Ni, Cu, Zn, Cd and Hg),the proposed geometrical structure for all complexes were octahedra

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 a

Recently, microalgae have become a promising source in the production of biofuel. However, the cost of production is still the main obstacle to develop of this type of source. Although there are many extensive studies on the requirements provided for the cultivation of the microalgae, the study of the process, via the variables that affect the cultivation of microalgae, being still one of the important tasks to improve the production of biofuel. The present article is a serious attempt to investigate of use commercial fertilizer NPK (20:20:20+TE N: P: K) as considered a cheap nutrient medium in growth Chlorella vulgaris by comparison with traditional nutrient (Chu.10 medium). In addition, the current study addresses effect of di