The Atoms in Molecules (AIM) analysis for triosmium cluster, which contains trihydridede, carbon, carbonyl and 2-methylbenzothiazolide ligands, [Os₃(µ-H)₃(µ³-ɳ²-CC₇H₃(2-CH₃)NS)(CO)₈] is reported. Bonding features in this cluster has been analyzed based on QTAIM ("Quantum Theory of Atoms in Molecules") in this work. The topological indices derived from electron density of relevant interactions in triosmium compound have been studied. The major interesting point of the AIM analyses is that the core of part (Os₃H₃) reveals the absence of any critical points and bond paths connecting any pairs of O

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

A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namly (1-Amino-4,7-dimethyl-6-nitro-1H-quinolin-2-one (ADNQ2O)). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G (2d, 2p) level was used to calculate the optimized geometry, physical properties and chemical inhibition parameters, with the local reactivity to predict both the reactive centers and to locate the possible sites of nucleophilic and electrophilic attacks, in vacuum, and in two solvents (DMSO and H₂O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in the saline solution (of 3.5%) NaCl were st

Significant risks to human health are posed by the 2019 coronavirus illness (COVID-19). SARS coronavirus type 2 receptor, also known as the major enzyme in the renin-angiotensin system (RAS), angiotensin-converting enzyme 2 (ACE-2), connects COVID-19 and RAS. This study was conducted with the intention of determining whether or not RAS gene polymorphisms and ACE-2 (G8790A) play a part in the process of predicting susceptibility to infection with COVID-19. In this study 127 participants, 67 of whom were deemed by a physician to be in a severe state of illness, and 60 of whom were categorized as "healthy controls" .The genetic study included an extraction of genomic DNA from blood samples of each covid 19 patients and healthy control

Fisetin is a plant flavonoid found in strawberries and other fruits and vegetables such as apples, persimmons, and onions. It has many pharmacological effects like anti-inflammatory, antioxidant, cardioprotective, neuroprotective, and anti-carcinogenicity which are attributed to its ability to reduce oxidative stress which considers the main reason for different disease conditions. Genotoxicity refers to the genetic material destruction within the cell which can be caused by different chemicals as well as radiation. The present study evaluates the effect of orally-administered fisetin daily for seven constitutive days on genotoxicity induced by cyclophosphamide in rats’ bone marrow and spleen cells. Results showed that fisetin exh

This research has presented a solution to the problem faced by alloys: the corrosion problem, by reducing corrosion and enhancing protection by using an inhibitor (Schiff base). The inhibitor (Schiff base) was synthesized by reacting of the substrates materials (4-dimethylaminobenzaldehyde and 4-aminoantipyrine). It was diagnosed by infrared technology IR, where the IR spectrum and through the visible beams proved that the Schiff base was well formed and with high purity. The corrosion behavior of carbon steel and stainless steel in a saline medium (artificial seawater 3.5%NaCl) before and after using the inhibitor at four temperatures: 20, 30, 40, and 50 C° was studied by using three electrodes potentiostat. The corrosion behavior