Within this work, to promote the efficiency of organic-based solar cells, a series of novel A-π-D type small molecules were scrutinised. The acceptors which we designed had a moiety of N, N-dimethylaniline as the donor and catechol moiety as the acceptor linked through various conjugated π-linkers. We performed DFT (B3LYP) as well as TD-DFT (CAM-B3LYP) computations using 6-31G (d,p) for scrutinising the impact of various π-linkers upon optoelectronic characteristics, stability, and rate of charge transport. In comparison with the reference molecule, various π-linkers led to a smaller HOMO–LUMO energy gap. Compared to the reference molecule, there was a considerable red shift in the molecules under study (A1–A4). Therefore, based on the analysis of energy level, A4 and A3 were shown to be promising non-fullerene acceptors with the designed donors for applications in solar cells. It is hoped that the current study would provide theoretical insights into the design and amplification of optoelectronic characteristics of suggested frameworks on a grand scale in comparison with the reference molecules.
Ethylenediamine was reacted in the first step with 2,5 – hexandion to produce the precursor [A] , then [A] was reacted with diethylmalonate to give the new tetradentate macrocyclic Ligand [H2L].This Ligand was reacted with some metal ions in ethanol to give a series of new metal complexes of the general formula [M(HnL)X]m ( where : M= CrIII , n = 0 , X= Cl2 , m= -1 ; M = MnII , FeII , NiII , CuII , n = 1 , X= Cl2 , m = -1 ; M = CoII , n = 0 , X = Cl , m = -1 ; M = PdII , n = 0 , X=0 , m = 0 ; M = CdII , n = 2 , X = 0 , m = +2 . All compounds were characterize
... Show MoreThis work represents the preparation of the starting material, 3-chloro-2-oxo-1,4-dithiacyclohexane (S) using a new method. This material was reacted with, 4-phenylthiosemicarbazide to give (H3NS3) as a tetradentate ligand H3L. New complex of rhenium (V) with this ligand of the formula [ReO(L)] was prepared. New complexes of the general formula [M(HL)] of this ligand when reacted with some metal ions where: M = Ni(II), Cu(II), Cd(II), Zn(II), Hg(II) have been reported. The ligand and the complexes were characterized by infrared, ultraviolet–visible, mass, 1H nuclear magnetic resonance and atomic absorption spectroscopic techniques and by (HPLC), elemental analysis, and electrical conductivity. The proposed structure for H3L with Re (V) i
... Show MoreThe reaction of 2-amino benzoic acid with 1,2-dichloroethane under reflux in methanol and KOH as a base to gave the precursor [H4L]. The precursor under reflux and drops of CH3COOH which reacted with (2mole) from salicycaldehyde in methanol to gave a new type N2O4 ligand [H2L], this ligand was reacted with (MCl2) Where [M= Co (II), Ni(II), Cu(II) and Zn(II)] in (1:1) ratio at reflux in methanol using KOH as a base, to give complexes of the general formula [M(L)]. All compounds have been characterized by spectroscopic methods [1H NMR ( just to the ligand), FTIR, uv-vis, atomic absorption], melting point, conductivity, chloride content, as well as m
... Show MoreThe reaction of 2-amino benzoic acid with 1,2-dichloroethane under reflux in methanol and KOH as a base to gave the precursor [H4L]. The precursor under reflux and drops of CH3COOH which reacted with (2mole) from salicycaldehyde in methanol to gave a new type N2O4 ligand [H2L], this ligand was reacted with (MCl2) Where [M= Co (II), Ni(II), Cu(II) and Zn(II)] in (1:1) ratio at reflux in methanol using KOH as a base, to give complexes of the general formula [M(L)]. All compounds have been characterized by spectroscopic methods [1H NMR ( just to the ligand), FTIR, uv-vis, atomic absorption], melting point, conductivity, chloride content, as well as magnetic susceptibility measurements. From the above data, the proposed molecular structu
... Show MoreThe problem of Multicollinearity is one of the most common problems, which deal to a large extent with the internal correlation between explanatory variables. This problem is especially Appear in economics and applied research, The problem of Multicollinearity has a negative effect on the regression model, such as oversized variance degree and estimation of parameters that are unstable when we use the Least Square Method ( OLS), Therefore, other methods were used to estimate the parameters of the negative binomial model, including the estimated Ridge Regression Method and the Liu type estimator, The negative binomial regression model is a nonline
... Show MoreThe compound [L] was produced in the current study through the reaction of 4-aminoacetophenon with 4-methoxyaniline in the cold, concentrated HCl with 10% NaNO2. Curcumin, several transition metal complexes (Ni (II), La (III), and Hg (II)), and compound [L] were combined in EtOH to create new complexes. UV-vis spectroscopy, FTIR, AA, TGA-DSC, conductivity, chloride content, and elemental analysis (CHNS) were used to describe the structure of produced complexes. Biological activities against fungi, S. aureus (G+), Pseudomonas (G-), E. coli (G-), and Proteus (G-) were demonstrated using complexes. Depending on the outcomes of the aforementioned methods, octahedral formulas were given as the geometrical structures for each created comp
... Show MoreThe current research aims to identify the time-management skills based on the post-test of the experimental group as well as to examine the effect of a training program on developing the skills of managing time among the study sample. To achieve the research objectives, the researcher designed a scale of time management skill included (30) paragraphs. The research reached that the training program is significantly effective in managing and organizing time. There are statistically significant differences in pre-posttest between the experimental and control groups.
This research is devoted to investigating the thermal buckling analysis behaviour of laminated composite plates subjected to uniform and non-uniform temperature fields by applying an analytical model based on a refined plate theory (RPT) with five unknown independent variables. The theory accounts for the parabolic distribution of the transverse shear strains through the plate thickness and satisfies the zero-traction boundary condition on the surface without using shear correction factors; hence a shear correction factor is not required. The governing differential equations and associated boundary conditions are derived by using the virtual work principle and solved via Navier-type analytical procedure to obtain critica
... Show MoreUltrasonic pulse echo measurements on porous alumina as ceramic
material with porosities ranging from (20-40)% showed effect of volume
fraction of porosity on both thermal and elastic properties. A quadratic relationships, by using a least squares method, is deduced for the dependence of the shear velocity, longitudinal velocity, shear modulus, Young's modulus, bulk modulus, Poisson 's ratio, Debye temperature, specific heat, and thermal conductivity on the total porosity. By these relationships, the thermal and elastic properties results of pore-free alumina were calculated. The elastic properties results of
... Show MoreThe study aims to select suitable ornamental plant species that can survive relatively with high concentrations of acetaminophen and methylparaben in constructed wetlands. Alternanthera spp, Asparagus aethiopicus and Chlorophytum comosum are examined to withstand three initial concentrations, 20, 100 and 200 mg/L of acetaminophen and methylparaben. A total of 21 plastic pails with each 3 L capacity consisting of nine pails are used for each pharmaceutical and personal care products (PPCPs) compounds (acetaminophen and methylparaben) for three ornamental plants (Alternanthera spp, Asparagus aethiopicus and Chlorophytum comosum), with three pails as plant controls. The results reveales
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