Density functional theory (DFT) with B3LYP level and 6-311G[Formula: see text] basis sets for light atoms like N and O and SDD basis sets for heavy atoms like Sn is used to examine the interaction of tin dioxide nanocrystals with nitrogen dioxide as a function of temperature from 273[Formula: see text]K to 373[Formula: see text]K through a Gaussian 09W software program. Gibbs free energy, enthalpy, and entropy of activation and reaction are calculated. The situation of transition of SnO₂ clusters toward nitrogen dioxide is investigated. According to the findings, the activation energy of SnO₂ clusters with nitrogen dioxide increases as the temperature rises (in negative value). Gauss view 0

The activation and reaction energies of the C-C and C-H bonds cleavage in pyrene molecule are calculated applying the Density Functional Theory and 6-311G Gaussian basis. Different values for the energies result for the different bonds, depending on the location of the bond and the structure of the corresponding transition states. The C-C bond cleavage reactions include H atom migration, in many cases, leading to the formation of CH2 groups and H-C≡C- acetylenic fragments. The activation energy values of the C-C reactions are greater than 190.00 kcal/mol for all bonds, those for the C-H bonds are greater than 160.00 kcal/mol. The reaction energy values for the C-C bonds range between 56.497 to 191.503 kcal/mol. As for the C-H cleavage rea

Let G be a graph with p vertices and q edges and  be an injective function, where k is a positive integer. If the induced edge labeling   defined by for each is a bijection, then the labeling f is called an odd Fibonacci edge irregular labeling of G. A graph which admits an odd Fibonacci edge irregular labeling is called an odd Fibonacci edge irregular graph. The odd Fibonacci edge irregularity strength ofes(G) is the minimum k for which G admits an odd Fibonacci edge irregular labeling. In this paper, the odd Fibonacci edge irregularity strength for some subdivision graphs and graphs obtained from vertex identification is determined.

Objective: Synthesized a series of new thiourea (TU) derivatives, tested their antioxidant activity, and investigated their expected biological activity by theoretical study (computational methods). Methods: The derivatives were made using a one-pot reaction with two steps. Initially, succinyl chloride was mixed with KSCN to make succinyl isothiocyanate. Then, primary and secondary amines were used to make TU derivatives. The theoretical studies were done by Swiss ADME and molecular docking via Genetic Optimization of Linkage Docking (GOLD). Then evaluate antioxidant activity using the DPPH scavenging method. Results: FT-IR, 1H NMR, and 13C NMR spectroscopy show the verification of all the prepared derivatives. Compounds (II), (VIII),

New azo ligand 2-((4-formyl-3-hydroxynaphthalen-2-yl) diazenyl) benzoic acid (H2L) was synthesized from the reaction of 2-aminobenzoic acid and2-hydroxy-1-naphthaldehyde. Monomeric complexes of this ligand, of general formulae [MII(L)(H2O)] with (MII = Mn, Co, Ni, Cu, Zn, Pd, Cd and Hg ) were reported. The compounds were isolated and characterized in solid state by using 1H-NMR, FT-IR, UV–Vis and mass spectral studies, elemental microanalysis, metal content, magnetic moment measurements, molar conductance and chloride containing. These studies revealed tetrahedral geometries for all complexes except PdII complex is Square planar. The study of complexes formation via molar ratio of (M:L) as (1:1). Theoretical treatments of compounds in gas

In this work, new compounds containing 1,2,4-oxadiazole units were synthesized, characterized, and their crystalline liquid qualities were also studied. The synthesis of compound [I ] starts with the reaction 4-hydroxybenzonitrile with phthaloyl chloride to yield nitrile compound. Then the later compound reacted with hydroxyl amine hydrochloride to obtain compound [II]. Next, 1,2,4-Oxadiazole compounds [III]a-c and [IV] were obtained by the reaction between compound [II] with various acid chlorides(acetyl chloride, chloroacetyl chloride, benzoyl chloride) and phthaloyl chloride in pyridine, respectively. FTIR, 1HNMR and mass spectroscopy were used to analyze the synthesized compounds Spectroscopic investigation verified the synthetic

The present report depicts a convenient route for the synthesis of new N-Mannich bases from Ciprofloxacin (CP) drug. The synthetic route started from the reaction CP drug with 2-mercaptobenzimidazole to give compound [A], the N-Mannich bases analogs of CP [A1-A8] were prepared by the reaction of CP derivative [A] with primary and secondary amine derivatives. The structure of the analogs was confirmed by spectral (1 HNMR and FTIR) and analytical data. This study also includes calculations of total energy and electrostatic potential. In addition, this research aimed to determine the effects of CP derivatives on the activity of various transferase enzymes in sera, such as serum glutamic-oxaloacetic transaminase (GOT) and Glutamate Pyruvate Tra

Lactiplantibacillus plantarum‎, one of lactic acid bacteria (LAB), is found in various foods, ‎‎including dairy products, meat, and vegetables, and most of these bacteria offer beneficial ‎‎effects to humans and animals as potential probiotics with broad-spectrum antimicrobial ‎‎activities. The aim of this study was evaluating the antibacterial efficacy of L. ‎plantarum‎ ‎against ‎some foodborne bacteria isolated from dairy products. This research involved 34 dairy ‎products, ‎including local and imported milk, cheese, and yogurt sold locally in Baghdad ‎province, Iraq, during May ‎‎2022. For the isolation of L. ‎plantarum‎, a special medium called ‎MRS (de Man Rogosa and ‎Sharpe) was applied. Colonie