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.
Overall enthalpy and entropy of complex formation were calculated from stability constant measurements at different tempreture also experimental results
The nonlinear refractive (NLR) index and third order susceptibility (X3) of carbon quantum dots (CQDs) have been studied using two laser wavelengths (473 and 532 nm). The z-scan technique was used to examine the nonlinearity. Results showed that all concentrations have negative NLR indices in the order of 10−10 cm2/W at two laser wavelengths. Moreover, the nonlinearity of CQDs was improved by increasing the concentration of CQDs. The highest value of third order susceptibility was found to be 3.32*10−8 (esu) for CQDs with a concentration of 70 mA at 473 nm wavelength.
Three different types of nozzles (different wear rate) were used in this study. They are classified depending on the severity of their wear to three groups: new, worn and damaged nozzles. Those nozzles were spraying with the same application rate (303 l/ha) on two-year field trials; this was achieved by changing the spraying pressure for each group of nozzles in order to get the same application rate. This practice is usually done by operators of sprayers, who calibrate the sprayers on the same application rate every year without changing the nozzles, so they tend to reduce the spraying pressure in order to compensate the flow rate increase due to the nozzles yearly wear. Two types of
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In This Paper, some semi- parametric spatial models were estimated, these models are, the semi – parametric spatial error model (SPSEM), which suffer from the problem of spatial errors dependence, and the semi – parametric spatial auto regressive model (SPSAR). Where the method of maximum likelihood was used in estimating the parameter of spatial error ( λ ) in the model (SPSEM), estimated the parameter of spatial dependence ( ρ ) in the model ( SPSAR ), and using the non-parametric method in estimating the smoothing function m(x) for these two models, these non-parametric methods are; the local linear estimator (LLE) which require finding the smoo
... Show MoreIn this article, the detailed information was presented about azo-dyes, including a general description of this class of compounds, which included a historical overview, observations on the chemical structure of these compounds, particularly focusing on the azo group (-N=N-) responsible for their coloring properties. In addition, we provided a schematic of the first synthesized azo-compound. Furthermore, we mentioned the general properties of them and viewed a detailed explanation for the categorization of them either aliphatic or aromatic, subdivisions for each category or which category is the most widespread, and then illustrated the types for this class of organic compounds. The effective operator in these compounds called diazonium-sal
... Show MoreConcentrations of radon were measured in this study for twenty-four samples of soil distributed in six locations on the north part of Iraq. The radon concentrations in soil samples measured by using alpha-emitters registration that emits from Radon (222Rn) in (CR-39) track detector. The concentrations values were calculated by a comparison with standard samples. The results shows that the radon gas concentrations in Darbandikhan City varies from (16.60-34.04 Bq/m3), Halabja City (16.51-23.32 Bq/m3), Al Sulaimaniya City (17.61-32.25 Bq/m3), Koisnjaq City (22.04-35.65 Bq/m3), Shaqlaua City (21.10-29.10 Bq/m3) and Erbil City (22.30-34.63 Bq/m3). The average radon gas concentration in Al Sulaimaniya and Erbil governorate are (22.30 Bq/m3)
... Show MoreThe Boltzmann transport equation is solved by using two- terms approximation for pure gases . This method of solution is used to calculate the electron energy distribution function and electric transport parameters were evaluated in the range of E/N varying from . 172152110./510.VcmENVcm
From the results we can conclude that the electron energy distribution function of CF4 gas is nearly Maxwellian at (1,2)Td, and when E/N increase the distribution function is non Maxwellian. Behavior of electrons transport parameters is nearly from the experimental results in references. The drift velocity of electron in carbon tetraflouride is large compared with other gases
This work includes synthesis of new six membered heterocyclic rings with effective amino group using the reaction of benzylideneacetophenone (chalcone) (1) with thiourea or urea in alcoholic basic medium to form: 1,3-thiazen-2-amine (2), and 1,3-oxazin-2-amine (8) respectively. The diazotization reaction was carried out with sodium nitrite in presence of hydrochloric acid to form diazonium salts which suffered coupling reaction with naphthols and phenols in the presence of sodium hydroxide to form colored azo dyes (4-7, and 10-13). o-methylation reaction of compounds (7) and (10) yielded : 1,3-thiazin -2-yl-diazenyl (14), and 1,3-oxazin-2-yl-diazenyl (15) respectively.The new compounds were characterized using vario
... Show MoreZinc oxide (ZnO) nanoparticles were synthesized using a modified hydrothermal approach at different reaction temperatures and growth times. Moreover, a thorough morphological, structural and optical investigation was demonstrated using scanning electron microscopy (SEM), x-ray diffraction (XRD), ultra-violate visible light spectroscopy (UV-Vis.), and photoluminescence (PL) techniques. Notably, SEM analysis revealed the occurrence of nanorods-shaped surface morphology with a wide range of length and diameter. Meanwhile, a hexagonal crystal structure of the ZnO nanoparticles was perceived using XRD analysis and crystallite size ranging from 14.7 to 23.8 nm at 7 and 8 ℎ𝑟𝑠., respectively. The prepared ZnO samples showed good abso
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