Density Functional Theory (DFT) calculations were carried out to study the thermal cracking for acenaphthylene molecule to estimate the bond energies for breaking C8b-C5a , C5a-C5 , C5-C4 , and C5-H5 bonds as well as the activation energies. It was found that for C8b-C5a , C5-C4 , and C5-H5 reactions it is often possible to identify one pathway for bond breakage through the singlet or triplet states. The atomic charges , dipole moment and nuclear – nuclear repulsion energy supported the breakage bond .Also, it was found that the activation energy value for C5-H5 bond breakage is lower than that required for C8b-C5a , C5a-C5 , C5-C4 bonds which refer to C5-H5 bond in acenaphthylene molecule are weaker than C8b-C5a , C5a-C5 , C5-C4 bonds .It is reasonable to presume that C5-H5 bonds are broken first when a acenaphthylene molecule is exposed to thermal cracking. It seems that the characteristic planarity for the polyaromatic hydrocarbons is an important factor to acquire the molecule structure of the required stability along the reaction path . The trends in the bond energies and the configuration structures are discussed .
The effects of incorporating lithium carbonate (Li2CO3) into a polyvinyl alcohol/polyvinyl pyrrolidone/polyethylene glycol (PVA/PVP/PEG) blend polymer electrolyte were investigated. Electrolytes were prepared via solution casting method, with Li2CO3 added at 10, 20, and 30 wt.% to the PVA/PVP/PEG blend (50/30/20 ratio). Fourier transform infrared spectroscopy analysis revealed interactions between the added salt and the polymer blend. The addition of both PEG and Li2CO3 resulted in increased ionic conductivity, reaching a maximum of 4.51 x 10- 5 S/cm at 30 degrees C with 20 wt.% Li2CO3. Ionic conductivity also exhibited a positive temperature dependence. Optical analysis showed a decrease in the optical energy gap with the addition of PEG a
... Show MoreNew Azo ligands HL1 [2-Hydroxy-3-((5-mercapto-1,3,4-thiadiazol-2-yl)diazenyl)-1-naphth aldehyde] and HL2 [3-((1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)diazenyl)-2-hydroxy-1-naphthaldehyde] have been synthesized from reaction (2-hydroxy-1-naphthaldehyde) and (5-amino-1,3,4-thiadiazole-2-thiol) for HL1 and (4-amino-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one) for HL2. Then, its metal ions complexes are synthesized with the general formula; [CrHL1Cl3(H2O)], [VOHL1(SO4)] [ML1Cl(H2O)] where M = Mn(II), Co(II), Ni(II) and Cu(II), and general formula; [Cr(L2)2 ]Cl and [M(L2)2] where M = VO(II), Mn(II), Co(II), Ni(II) and Cu(II) are reported. The ligands and their metal complexes are characterized by phisco- chemical spectroscopic
... Show MoreIn this work, we have investigated optical properties of the thermally evaporation PbS/CdS thin films. The optical constant such as (refractive index n, dielectric constant εi,r and Extinction coefficient κ) of the deposition films were obtained from the analysis of the experimental recorded transmittance spectral data. The optical band gap of PbS/CdS films is calculate from (αhυ)1/2 vs. photon energy curve.
In the current study, CuAl0.7In0.3Te2 thin films with 400 nm thickness were deposited on glass substrates using thermal evaporation technique. The films were annealed at various annealing temperatures of (473,573,673 and 773) K. Furthermore, the films were characterized by X-ray Diffraction spectroscopy (XRD), field emission scanning electron microscopy (FESEM), atomic force microscopy (AFM), and Ultra violet-visible (UV–vis). XRD patterns confirm that the films exhibit chalcopyrite structure and the predominant diffraction peak is oriented at (112). The grain size and surface roughness of the annealed films have been reported. Optical properties for the synthesized films including, absorbance, transmittance, dielectric constant, and refr
... Show MoreAzo-Schiff base compounds (L1 and L2) have been synthesized from the reaction of m-hydroxy benzoic acid with 1,5-dimethyl-3-[2-(5-methyl-1H-indol-3-yl)-ethylimino]-2-phenyl-2,3- dihydro-1H-pyrazol-4-ylamine and with 3-[2-(1H-indol-3-yl)-ethylimino]-1,5-dimethyl-2-phenyl- 2,3-dihydro-1H-pyrazol-4-ylamine. The free ligands and their complexes were characterized based on elemental analysis, determination of metal, molar conductivity, (1H, 13C) NMR, UV–vis, FT-IR, mass spectra and thermal analysis (TGA). The molar conductance data revealed that all the complexes are non-electrolytes. The study of complex formation via molar ratio in DMF solution has been investigated and results were consistent to those found in the solid complexes with a rat
... Show MoreLong memory analysis is one of the most active areas in econometrics and time series where various methods have been introduced to identify and estimate the long memory parameter in partially integrated time series. One of the most common models used to represent time series that have a long memory is the ARFIMA (Auto Regressive Fractional Integration Moving Average Model) which diffs are a fractional number called the fractional parameter. To analyze and determine the ARFIMA model, the fractal parameter must be estimated. There are many methods for fractional parameter estimation. In this research, the estimation methods were divided into indirect methods, where the Hurst parameter is estimated fir
... Show MoreSchiff base (methyl 6-(2- (4-hydroxyphenyl) -2- (1-phenyl ethyl ideneamino) acetamido) -3, 3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0] heptane-2-carboxylate)Co(II), Ni(II), Cu (II), Zn (II), and Hg(II)] ions were employed to make certain complexes. Metal analysis M percent, elemental chemical analysis (C.H.N.S), and other standard physico-chemical methods were used. Magnetic susceptibility, conductometric measurements, FT-IR and UV-visible Spectra were used to identified. Theoretical treatment of the generated complexes in the gas phase was performed using the (hyperchem-8.07) program for molecular mechanics and semi-empirical computations. The (PM3) approach was used to determine the heat of formation (ΔH˚f), binding energy (ΔEb
... Show MoreThe article describes a study on the role of vitamin C as a protective agent for the teeth, gum, and implants using quantum chemical calculations and polarization tests. The Density Functional Theory (DFT) at 6-311G (d, p) basis set is used to estimate the ability of vitamin C to inhibit the corrosion of the abovementioned parts. The experimental study was performed in a at human body media simulator (Hank’s balanced salt solution) at a temperature of 37°C. The compound was optimized for its ground state, physical properties, and corrosion parameters. Further, HOMO, LUMO, energy gap, dipole moment, and other parameters were used to predict the inhibitor’s efficiency. Gaussian 09, UCA-FUKUI, MGL tools, DSV, and LigPlus software was used
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