Density Functional Theory (DFT) with B3LYP hybrid exchange-correlation functional and 3-21G basis set and semi-empirical methods (PM3) were used to calculate the energies (total energy, binding energy (Eb), molecular orbital energy (EHOMO-ELUMO), heat of formation (?Hf)) and vibrational spectra for some Tellurium (IV) compounds containing cycloctadienyl group which can use as ligands with some transition metals or essential metals of periodic table at optimized geometrical structures.

Chlorinated volatile organic compounds (CVOCs) are toxic chemical entities emitted invariably from stationary thermal operations when a trace of chlorine is present. Replacing the high-temperature destruction operations of these compounds with catalytic oxidation has led to the formulation of various potent metal oxides catalysts; among them are ceria-based materials. Guided by recent experimental measurements, this study theoretically investigates the initial steps operating in the interactions of ceria surface CeO2(111) with three CVOC model compounds, namely chloroethene (CE), chloroethane (CA) and chlorobenzene (CB). We find that, the CeO2(111) surface mediates fission of the carbon–chlorine bonds in the CE, CA and CB molecules via mo

A random laser is a non-conventional laser whose feedback mechanism is based on dissorder-induced light. However, random lasers occur in gain media with numerous scatterers and produce coherent laser emission without any predesigned cavity. The generation of coherent emission from multiple scattering is quite general and its basic principles are shown here using sulforhodamine B-TiO suspensions system. These suspensions were pumped with 337.1 nm pulses from N2 laser and the spectral and temporal behavior of light emitted from the pumped surface was recorded. When we pump power above a certain threshold a dramatic narrowing of the emission line width and a shortening of the emitted pulses were observed. We have experimentally found that i

Azo derivative ligand[H3L] have been synthesized by the reaction of diazonium salt of p-amino benzoic acid with orcinol in(1:1)mole ratio. The bidente ligand was reacted with the metal ions MnII,FeIIandCrIIIin(2:1)mole ratio via reflux in ethanol using Et3N as a base to give complexes of the general formula: [ M(H2L)2(H2O)x]Cly The synthesized compounds were characterized by spectroscopic methods[ I.R , UV-Vis, A.A and H1 NMR]along with melting point, chloride content and conductivity measurements. The complexes were screend for their in vitro antibacterial activity against one strain of staphylococcus as Gram(+) positive and one strain of pseudomonas as Gram(-) Negative, using the agar diffusion technique.

The main idea that led me to write such research paper within the framework of Germanic linguistics is that I have not found any topic dealing with the term correlate in the German language, except in several articles in linguistic journals as well as one topic in a book describing the use of such a linguistic phenomenon in the language system. The research initially deals with the definition of the correlate at the level of the German language system. Correlate is unity describes specific relation of two sentences and identifies denoted constructs. Correlate is called a placeholder at the syntactic level because it does not occupy its original topological fields in the syntactic structure. The correlate (es) or the prepositiona

The factors influencing the financial market are rapidly becoming more complex. The impact of non-financial factors on the performance of a company’s common stock can increase in ways that were not previously expected. This study investigated how brand capital affects the risk of stock prices in Iraqi private banks listed on the Iraq Stock Exchange failing by identifying the likelihood of a crash caused by a negative deviation in the distribution of returns on ordinary shares. As a result, the current study’s concept is to review an analytical knowledge framework of the nature of that relationship, its changes, and its impact on the pricing of ordinary shares of the banks of the researched sector for the years 2009 to 2017, as w

A novel series of chitosan derivatives were synthesized via reaction of chitosan with carbonyl compounds and grafted it’s by with different amine compounds substituted hydrogen. The produced polymers were characterized by different analyses FTIR, 1HCNMR, XRD, DSC and TGA. Solubility in water as well as many solvent was investigated, antibacterial activity of chitosan and its derivatives against two types of bacteria E. coli and S. aureus was also investigated. The results showed that derivatives sort of have antibacterial activities against Esherichia coli (Gram negative) better than chitosan whilst compound IX has better antibacterial against Staphylococcus aureus (Gram positive). SEM analysis showed that increase of surface roughness wi

A novel series of chitosan derivatives were synthesized via reaction of chitosan with carbonyl compounds and grafted it’s by with different amine compounds substituted hydrogen. The produced polymers were characterized by different analyses FTIR, 1HCNMR, XRD, DSC and TGA. Solubility in water as well as many solvent was investigated, antibacterial activity of chitosan and its derivatives against two types of bacteria E. coli and S. aureus was also investigated. The results showed that derivatives sort of have antibacterial activities against Esherichia coli (Gram negative) better than chitosan whilst compound IX has better antibacterial against Staphylococcus aureus (Gram positive). SEM analysis showed that increase of surface roughness wi

One of the most important , compound which have active hydrogen is the compound possessing (thiol group) Biphenyl-4,4-dithiol is agood example utilized in a wide field for preparation mannich bases , avariety of new acetylenic mannich bases have been Synthesized and all proposed structure were Supported by FTIR , 1H – NMR, 13C-NMR , Elemental analysis and microbial study .