In this study, the contribution of the bond C–I has been derived and incorporated in empirical formula to calculate zero-point energies (ZPE) of Iodo compounds. The calculated ZPE for 38 molecules containing this bond correlate well with experimental values. The comparison of these results with semiempirical (AM1) ZPE appears very satisfactory
The estimation of the regular regression model requires several assumptions to be satisfied such as "linearity". One problem occurs by partitioning the regression curve into two (or more) parts and then joining them by threshold point(s). This situation is regarded as a linearity violation of regression. Therefore, the multiphase regression model is received increasing attention as an alternative approach which describes the changing of the behavior of the phenomenon through threshold point estimation. Maximum likelihood estimator "MLE" has been used in both model and threshold point estimations. However, MLE is not resistant against violations such as outliers' existence or in case of the heavy-tailed error distribution. The main goal of t
... Show MoreThis paper deals with a new Henstock-Kurzweil integral in Banach Space with Bilinear triple n-tuple and integrator function Ψ which depends on multiple points in partition. Finally, exhibit standard results of Generalized Henstock - Kurzweil integral in the theory of integration.
Water flow into unsaturated porous media is governed by the Richards’ partial differential equation expressing the mass conservation and Darcy’s laws. The Richards’ equation may be written in three forms,where the dependent variable is pressure head or moisture content, and the constitutive relationships between water content and pressure head allow for conversion of one form into the other. In the present paper, the “moisture-based" form of Richards’ equation is linearized by applying Kirchhoff’s transformation, which
combines the soil water diffusivity and soil water content. Then the similarity method is used to obtain the analytical solution of wetting front position. This exact solution is obtained by means of Lie’s
Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO2) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO2-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetyl
... Show MoreAn application of neural network technique was introduced in modeling the point efficiency of sieve tray, based on a
data bank of around 33l data points collected from the open literature.Two models proposed,using back-propagation
algorithm, the first model network consists: volumetric liquid flow rate (QL), F foctor for gas (FS), liquid density (pL),
gas density (pg), liquid viscosity (pL), gas viscosity (pg), hole diameter (dH), weir height (hw), pressure (P) and surface
tension between liquid phase and gas phase (o). In the second network, there are six parameters as dimensionless
group: Flowfactor (F), Reynolds number for liquid (ReL), Reynolds number for gas through hole (Reg), ratio of weir
height to hole diqmeter
2-Mercapto quinoline was used as precursor for synthesis of new heterocyclic derivatives of
quinoline nucleus such as pyrazole (3), pyrazolone (4), 1,3,4-oxadiazole (5) and 1,2,4-triazole
(8). New Schiff bases (9a-e) were obtained from the reaction of hydrazide derivative (2) with
miscellaneous aldehydes and ketones. All synthesized compounds were characterized by
physical and spectral data.
The toxic lead additives to gasoline are no longer used in many countries around the world. Many other countries are now phasing out the lead in gasoline. Although the lead fuel is still in use in Iraq, several plans are considered to phase out the lead. The use of organic compounds to replace the lead additives in gasoline is considered now as an option in Iraqi refineries. The main objective of this project was preparation of premium gasoline, by blending of gasoline with Alternative additives (alcohol, aromatic) to enhancing octane number of Al-Doura gasoline pool. Improved gasoline was tested by ASTM standard method which includes octane number measuring by CFR engine analyzer. Gasoline pool RON (80) was used and selective components
... Show MoreThe chalcones 1( a,b) were prepared by the reaction of 2- acetyl benzofuran with two aromatic aldehydes in the presence of alkaline media. These chalcones are used as starting material to obtain the desired heterocyclic: pyrazolin, isoxazoline, pyrimidinthion, pyrimidinone, cyclohexanone and indazole derivatives. The structure of newly synthesized heterocyclic compounds were established on the basis of their melting points, elemental analysis(C.H.N), FTIR and 1HMNR (for some of them) spectral data . The synthesized compounds have been screened for their antibacterial activities, they exhibited good antibacterial activity against Escherichia coli (G-) and Staphylococus aureus (G+) .
This research includes the synthesis, characterization, and investigation of liquid crystalline properties of new rod-shaped liquid crystal compounds 1,4- phenylene bis(2-(5-(four-alkoxybenzylidene)-2,4-dioxothiazolidin-3- yl)acetate), prepared thiazolidine-2,4-dione (I) by the thiourea reaction with chloroacetic acid and water in the presence of the concentrated hydrochloric acid. The n-alkoxy benzaldehyde (II)n synthesized from the reacted 4- hydreoxybenzaldehyde and n-alkyl bromide with potassium hydroxide, and then the compound (I) was reacted with (II)n in the presence of piperidine to produce compounds (III)n. Also, hydroquinone was converted into a corresponding compound (IV) by refluxing with two moles of chloracetyl chloride in pyr
... Show MoreReaction of,2- [( 4- amio phenyl ) diazenyl] 1,3,4- thiadiazole -5- thiol (S1) with p- chlorobenzeldehyde,3,4 – dimethoxy benzaldehyde and pyrrol-2- carbonxaldehyde gave -5- [{4-(4-chlorobenzylidene amino) phenyl} diezenyl]-1,3,4- thiadiazole-2- thiol (S2),5-[{ 4-[(3,4- dimethoxybenzyldene )amino phenyl ] diazenyl)-1,3,4- thiadiazole-2-thiol,(S3) and -5- [4-(1,H – pyrrol -2- yl- methylene)amino phenyl] diazenyl)-1,3,4- thiadiazole-2- thiol (S4) respectively as schiff's bases compounds. On the same route-2-[(4-amino-1- naphthyl ) diazenyl] -1,3,4- thiadiazole -5- thiol (S5) reacts with –p- chloro benzaldehyde and –m- nitrobenzaldehyde to give the follwing schiff's bases -5-[{ 4-(4- chloro benzylidene ) amino -1- naphthyl} diazenyl]
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