The various properties of the ground and excited electronic states of coumarins 102 using density functional theory (DFT) and time-dependent density functional theory (TDDFT) was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian 09 W program. Spectral characteristics of coumarin102 have been probed into by methods of experimental UV-visible, and quantum chemistry. The UV spectrum was measured in methanol. The optimized structures, total energies, electronic states (HOMO- LUMO), energy gap, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, and dipole moment were measured. We find good agreement between experimental data of UV spectrum and TDDFT excitationenergies.
The electronic structure of zinc blend indium gallium phosphide In0.5Ga0.5P nanocrystals which have dimension (2-2.8 nm) is investigated using the density functional theory coupled with large unit cell (LUC) for the different size core (8 ,16,54,64) atoms respectively. The investigated properties include total energy, energy gap, conduction band, valence band, cohesive energy, ionicity and density of state etc. as a function of core size and lattice constant. Results show the shape effect of increasing the core size and lattice constant on these electronic properties
A new (Reversed Phase- High Performance Liquid chromatography) RP-HPLC method with Ultraviolet-Visible spectrophotometry has been optimized and validated for the simultaneous extraction and determination of antioxidants present in Iraqi calyces of Hibiscus Sabdraffia Linn. The method is based on using ultrasonic bath for extracting antioxidants. Limit of detection in μg/ml of Vitamin C, Sabdaretine, Gossypetine, Hibiscetine, Anthocyanins, Dephinidin-3-glucoside were113.8294×10-6,123.0453×10-6,70.3681×10-6,59.6730×10-6,148.1710×10-6,and125.3481×10-6 respectively. The concentration of antioxidants found in dry spacemen of calyces of Iraqi Hibiscus Sabdraffia Linn. under study: Vitamin C, Sabdaretine, Gossypetine, Hibiscetine, Anthoc
... Show MoreThis study was carrid out to produce animal gelatin from chicken skin. Gelatin was prepared by the chemical method using HCl 2% and extraction at the temperature degree 70, 80, 90 c° and at the period of time 4, 6, 8 hours, calculated the yield, functional and sensory characteristics were measured at. The result also demonstrated that the produced gelatin have good functional properties in solubility, viscosity, gelling capacity, water absorpation, lipid binding, emulsification. viscosity was higher in gelatin prepared at 70 c° and period of extraction 8 hours and reached 1.0846 cp. Gelatin prepared were featured by highe gelling capacity at 1% for all extraction time periods. The produced gelatin was characterized by good sensory qual
... Show MoreThe functional properties of the defatted powder and protein isolate of germinated mung bean seeds were studied and the estimation of the amino acids was carried out. The results showed a significant increase in the values of the amino acids leucine, lysine, phenylalanine and valine. The results of studying the functional properties of the protein isolate and defatted powder showed that there were significant differences between the sample The defatted and protein isolate, if the water absorption capacity of the defatted mung powder was 2.5% water/gm protein and the water absorption capacity of the protein isolate was 3%ml water/g protein, the fat binding capacity of the defatted powder was 0.3 ml fat/g protein and the isolate The ratio was
... Show MoreIn this paper, the concept of a hyper structure KU-algebra is introduced and some related properties are investigated. Also, some types of hyper KU-algebras are studied and the relationship between them is stated. Then a hyper KU-ideal of a hyper structure KU-algebra is studied and a few properties are obtained. Furthermore, the notion of a homomorphism is discussed.
In this paper we present the first ever measured experimental electron momentum density of Cu2Sb at an intermediate resolution (0.6 a.u.) using 59.54 keV 241Am Compton spectrometer. The measurements are compared with the theoretical Compton profiles using density function theory (DFT) within a linear combination of an atomic orbitals (LCAO) method. In DFT calculation, Perdew-Burke-Ernzerhof (PBE) scheme is employed to treat correlation whereas exchange is included by following the Becke scheme. It is seen that various approximations within LCAO-DFT show relatively better agreement with the experimental Compton data. Ionic model calculations for a number of configurations (Cu+x/2)2(Sb-x) (0.0≤x≤2.0) are also performed utilizing free a
... Show MoreIn This research a Spectroscopic complement and Thermodynamic properties for molecule PO2 were studied . That included a calculation of potential energy . From the curve of total energy for molecule at equilibrium distance , for bond (P-O), the degenerated of bond energy was (4.332eV) instate of the vibration modes of ( PO2 ) molecule and frequency that was found active in IR spectra because variable inpolarization and dipole moment for molecule. Also we calculate some thermodynamic parameters of ( PO2 ) such as heat of formation , enthalpy , heat Of capacity , entropy and gibb's free energy Were ( -54.16 kcal/mol , 2366.45 kcal/mol , 10.06 kcal /k/mol , 59.52 k
... Show MoreIn this research was study the effect of increasing the number of layers of the semiconductor films as PbS on the average grain sizes and illustrate the relationship between the increase in the average grain size and thickness of the membrane, and membrane was prepared using the easy and simple and does not need the complexity of which is that the chemical bath , and from an X-ray diffraction found that the material and the installation of a random cubic and when increasing the number of layers deposited note the emergence of a number of vertices of a substance and PbS at different levels but the level is more severe (200) as well as the value is calculated optical energy gap and found to be not affected by increase thickness and from th
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