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 05 was used to investigate the geometrical structure of SnO2 cluster nanostructures and the nitrogen molecule. Spectroscopic analysis of the force constant, IR, Raman scattering and reduced masses as a function of frequencies had been investigated and compared to the experimental value of longitudinal optical (LO) modes of 690[Formula: see text]cm[Formula: see text] for SnO2 and 1600[Formula: see text]cm[Formula: see text] for NO2.
The Umayyad era is characterized by the diversity of the subjects and their multiplicity in the literary phenomena. These phenomena are singing phenomena, although they were known in previous eras, they took a distinctive form in the era.
In this light, the researcher tried to prove that singing theory in the Umayyad period was characterized by development and renewal. The research was entitled (evolution and renewal in the theory of singing in the Umayyad era).
Klebsiella pneumoniae has been found in the urinary tract of some bladder cancer patients. Bacterial presence within tumor tissue may affect the tumor-microenvironment and consequently influence cancer behavior, development, and treatment response. This study investigated mesenchymal and stemness transdifferentiation of bladder cancer cell line due to environmental stress of K. pneumoniae. Cultures of urothelial bladder cancer cell line (T24) were infected with K. pneumoniae with different multiplicity of infection (MOI) for two and four days. Transdifferentiation-associated features were morphologically assessed.
Moreover, transdifferentiation markers were estimated using Q-PCR and immunohistoc
... Show MoreThe sensitivity of SnO2 nanoparticles/reduced graphene oxide hybrid to NO2 gas is discussed in the present work using density functional theory (DFT). The SnO2 nanoparticles shapes are taken as pyramids, as proved by experiments. The reduced graphene oxide (rGO) edges have oxygen or oxygen-containing functional groups. However, the upper and lower surfaces of rGO are clean, as expected from the oxide reduction procedure. Results show that SnO2 particles are connected at the edges of rGO, making a p-n heterojunction with a reduced agglomeration of SnO2 particles and high gas sensitivity. The DFT results are in
Three ligands were prepared, spectroscopic method and elemental analysis verified their structures. The L1 and L2 ligands are flavylium salts while the third one L3 is a Flavon. The reactions between transition metal salts and the ligands have synthesized two groups of new metal complexes, one group contains L1, L3 coordinated with the metal ion. The other group contains L2, L3 and the metal. These complexes have been identified by available spectroscopic tools (UV-Visible and IR), the C.H.N results confirmed the proposed structures. The experimental data disclosed that the complexes were coordinated by 6the coordinate with mono-and bidentate ligands forming octahedral structure, in which L3 acts as monodentate and L1, L2 as bidentate ligan
... Show MoreImplementations of Transition Metal complexes of shiff Base Derived Ampyrone
The crystal structures of a new polymorph and seven new derivatives of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine have been characterized and examined along with three structures from the literature to identify trends in their intermolecular contact patterns and packing arrangements in order to develop an insight into the crystallization behaviour of this class of compound. Seven unique C-H...X contacts were identified in the structures and three of these are present in four or more structures, indicating that these are reliable supramolecular synthons. Analysis of the packing arrangements of the molecules using XPac identified two closely related supramolecular constructs that are present in eight of the 11 structures; in all cases, the st
... Show MoreThe aim of the work is synthesis and characterization of bidentate ligand [3-(3-acetylphenylamino)-5,5-dimethylcyclohex-3-enone][HL], from the reaction of dimedone with 3-amino acetophenone to produce the ligand [HL], the reaction was carried out in dry benzene as a solvent under reflux. The prepared ligand [HL] was characterized by FT-IR, UV-Vis spectroscopy, 1H, 13C-NMR spectra, Mass spectra, (C.H.N) and melting point. The mixed ligand complexes were prepared from ligand [HL] was used as a primary ligand while 8-hydroxy quinoline [HQ] was used as a secondary ligand with metal ion M(Π).Where M(Π) = (Mn ,Co ,Ni ,Cu ,Zn ,Cd and Pd) at reflux ,using ethanol as a solvent, KOH as a base. Complexes of the composition [M(L)(Q)] with (1
... Show MoreThe aim of the work is synthesis and characterization of bidentate ligand [3-(3-acetylphenylamino)-5,5-dimethylcyclohex-3-enone][HL], from the reaction of dimedone with 3-amino acetophenone to produce the ligand [HL], the reaction was carried out in dry benzene as a solvent under reflux. The prepared ligand [HL] was characterized by FT-IR, UV-Vis spectroscopy, 'H, 8C-NMR spectra, Mass spectra, (C.H.N) and melting point. The mixed ligand complexes were prepared from ligand [HL] was used as a primary ligand while 8-hydroxy quinoline [HQ] was used as a secondary ligand with metal ion M(IT).Where M(IT) = (Mn ,Co ,Ni ,Cu ,Zn ,Cd and Pd) at reflux ,using ethanol as a solvent, KOH as a
... Show MoreThe research includes the preparation of several complexes of the internal transition elements lanthanide (Ln = La, Nd, Er, Gd, and Dy) containing the 4f shell, with Schiff bases resulting from condensation reactions between 4-antipyrinecarboxaldehyde and 2-aminobenzothiazoles. Schiff's base was identified using FTIR spectra, UV-vis spectroscopy, elemental microanalysis CHNSO, nuclear magnetic resonance, mass spectrometry, and TGA thermal analysis. The complexes were studied and identified with elemental microanalysis CHNSO, FTIR spectroscopy, UV-vis spectroscopy, TGA thermal analysis, conductivity measurement, and magnetic sensitivity. The result showed that these complexes were classified as homogeneous bidentate complexes with th
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