A recently reported Nile red (NR) dye conjugated with benzothiadiazole species paves the way for the development of novel organic-based sensitizers used in solar cells whose structures are susceptible to modifications. Thus, six novel NR structures were derived from two previously developed structures in laboratories. In this study, density functional theory (DFT) calculations and time-dependent DFT (TD-DFT) were used to determine the optoelectronic properties of the NR-derived moieties such as absorption spectra. Various linkers were investigated in an attempt to understand the impact of π-linkers on the optoelectronic properties. According to the findings, the presence of furan species led to the planarity of the molecule and a reduction in the band gap between the LUMO and the HOMO. Each one of the aforementioned molecules exhibited great delocalization of π-electrons. Based on the TD-DFT calculations, two furans had the highest value for the red-shift. There is an excellent correlation observed between the computed optoelectronic properties and calculated HOMO-LUMO gaps. In conclusion, the current work aimed at clarifying the impact of π-linkers on the photophysical properties of the NR-derived moieties. Also, the current study provided useful insights into the development of novel species used in optoelectronic devices.
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.
The emerge of capitalism beside appearing modern and contemporary political systems which had become hold out it is semi-domination on more vital space of human community life, it is through some vital apparatus, which the free market apparatus had make important one which depend on achieve the privileges of the capitalism elite whom standing on it, especially the finance elite. Thus the achievement of the profit had become the main podcasted of those elite which whom the really advancer of the Globalization system, this is which incarnated by the appears and extend of the (COVID-19) fatality pandemic in the end of last year, whereas reveals widespread of it in more than one states in the world, especially the developed coun
... Show MorePrediction of daily rainfall is important for flood forecasting, reservoir operation, and many other hydrological applications. The artificial intelligence (AI) algorithm is generally used for stochastic forecasting rainfall which is not capable to simulate unseen extreme rainfall events which become common due to climate change. A new model is developed in this study for prediction of daily rainfall for different lead times based on sea level pressure (SLP) which is physically related to rainfall on land and thus able to predict unseen rainfall events. Daily rainfall of east coast of Peninsular Malaysia (PM) was predicted using SLP data over the climate domain. Five advanced AI algorithms such as extreme learning machine (ELM), Bay
... Show MoreAbstract The purpose of this paper is preparing exercises according to some biomechanical variables for women with low back pain and identifying the effect of exercise according to some biomechanical variables and relieving lower back pain for women. The researchers used the one-group experimental design. The sample was chosen by the intentional method to provide the necessary conditions for conducting the study, and they represent the research community and its sample. The researchers also excluded (2) of the injured women because they did not adhere to the rehabilitation sessions, and for the purpose of ensuring the homogeneity of the sample members, the researchers used the arithmetic mean, standard deviation, and the torsion coefficient
... Show MoreA simple, rapid, sensitive and inexpensive approach is described in this work based on a combination of solid‐phase extraction of 8‐hydroxyquinoline (8HQ), for speciation and preconcentration of Cr(III) and Cr(VI) in river water, and the direct determination of these species using a flow injection system with chemiluminescence detection (FI–CL) and a 4‐diethylamino phenyl hydrazine (DEAPH)–hydrogen peroxide system. At different pH, the two forms of chromium [Cr(III) and Cr(VI)] have different exchange capacities for 8HQ, therefore two columns were constructed; the pH of column 1 was adjusted to pH 3 for retaining Cr(III) and column 2 was adjusted to pH 1 for retaining of Cr(VI). The sorbe
Objectives: To identify the impact of the brain consensus model on the acquisition of Arabic grammar concepts among students in the fourth grade, methodology: The pilot curriculum was used, and a partial control pilot design was adopted. There were 30 female students in the pilot group, 30 female students in the control group, and the two researchers were statistically rewarded among the two groups' students in some variables and used appropriate statistical means to analyse the results, including the test for two independent samples, the square (c2) and the Alpha Kronbach equation.Results: The pilot group outperformed the control group. The results showed that there is a significant statistical difference at the indicative level (0.05) for
... Show MoreThe research aims to clarify the response of the GDP to the M1 shock. It includes access to the results using standard methods, where the standard model was built according to quarterly data using the program STATA 17. According to the joint integration model ARDL, the research found a long-term equilibrium positive for the relationship between GDP and the money supply in Iraq, as the change in the money supply by a certain percentage will lead to a change in GDP by about 71% of that percentage. In the event of a shock in the Iraqi economy, the impact of the M1 will differ from what it was before the shock, as the shock will increase its effectiveness towards GDP by about 10% more than before the shock. At the same time, the relationship
... Show MoreA simple, rapid and sensitive spectrophotometric method has been proposed for the determination of La (III) using 3-hydroxy -4-(2-hydroxy-phenyl azo) naphthalene -1- sulfonic acid as a chromogenic reagent. This method is based on the formation of a red-pink colored complex, upon the reaction of La(III) with the reagent in an alkaline medium (pH= 9.50), having a maximum absorbance at 459 nm. Beer's law is valid in the concentration range 0.512 µg.ml-1 with a Sandell's sensitivity value of 0.0188 µg.cm-2 and molar absorptivity of 7376.12 L.mol-1.cm-1. The stoichiometric composition of the chelate is 1:3. The effect of the presence of different cations as interferants in the determination of La(III) under the given optimum conditions wer
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