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.
In this work, four electronic states ( , , and ) of some diatomic molecules (InF and InCl) was studied by TD-DFT with energy represented by the exchange-correlation energy. The SAOP/ATZP model was applied here to determine all parameters (re, Be, De, , , Te , and were determined to creation reliable values for electron spectroscopy. Also, another set of this calculation has been used represented by two theoretical models: ATZP and et-QZ3P-xD model. Therefore these theoretical models for ( and , and ) of the molecules have been compared with many values, theoretical and experimental values, and appear converge
... Show MoreLifestyle Medicine is the application of evidence-based lifestyle approaches for the prevention, treatment, and even the reversal of lifestyle-related chronic diseases such as diabetes, hypertension, heart disease, obesity, polycystic ovarian diseases, dementia, arthritis, and cancers
Meta stable phase of SnO as stoichiometric compound is deposited utilizing thermal evaporation technique under high vacuum onto glass and p-type silicon. These films are subjected to thermal treatment under oxygen for different temperatures (150,350 and 550 °C ). The Sn metal transformed to SnO at 350 oC, which was clearly seen via XRD measurements, SnO was transformed to a nonstoichiometric phase at 550 oC. AFM was used to obtain topography of the deposited films. The grains are combined compactly to form ridges and clusters along the surface of the SnO and Sn3O3 films. Films were transparent in the visible area and the values of the optical band gap for (150,350 and 550 °C ) 3.1,
Cancer disease has a complicated pathophysiology and is one of the major causes of death and morbidity. Classical cancer therapies include chemotherapy, radiation therapy, and immunotherapy. A typical treatment is chemotherapy, which delivers cytotoxic medications to patients to suppress the uncontrolled growth of cancerous cells. Conventional oral medication has a number of drawbacks, including a lack of selectivity, cytotoxicity, and multi-drug resistance, all of which offer significant obstacles to effective cancer treatment. Multidrug resistance (MDR) remains a major challenge for effective cancer chemotherapeutic interventions. The advent of nanotechnology approach has developed the field of tumor diagnosis and treatment. Cancer nanote
... Show MoreThis work includes synthesis of sugar tetrazole derivative, D-ribose reacted with acetone in the presence of sulfuric acid H2SO4 to give 2, 3-O-isopropylidene-D-ribose (1). The Aldol condensation of (1) with formaldehyde in methanolic K2CO3 solution gave 2-hydroxymethyl (2, 3-O-isopropylidene-D-ribose)(2). Which was tosylated by Tosyl chloride in pyridine to yield compound (3), SN2 reaction of (3) with sodium cyanide in DMSO afforded compound (4). The [2+ 3] cycloaddition reaction of (4) with sodium azide gave the targeted compound (5). All prepared compounds have been characterized by: TLC, Specific rotation, Microelemental analysis and [FTIR and 1 H NMR spectroscopy]
A sensitivity-turbidimetric method at (0-180o) was used for detn. of mebeverine in drugs by two solar cell and six source with C.F.I.A.. The method was based on the formation of ion pair for the pinkish banana color precipitate by the reaction of Mebeverine hydrochloride with Phosphotungstic acid. Turbidity was measured via the reflection of incident light that collides on the surface particles of precipitated at 0-180o. All variables were optimized. The linearity ranged of Mebeverine hydrochloride was 0.05-12.5mmol.L-1, the L.D. (S/N= 3)(3SB) was 521.92 ng/sample depending on dilution for the minimum concentration , with correlation coefficient r = 0.9966while was R.S.D%
... Show MoreWe have investigated the photoemission and electronic properties at the PTCDI molecules interface on TiO2 and ZnO semiconductor by means of charge transition. A simple donor acceptor scenario used to calculate the rate for electron transfer of delocalized electronics in a non-degenerately TiO2 and ZnO electrodes to redox localized acceptors in an electrolytic. The dependent of electronic transition rate on the potential at contact of PTCDI with TiO2 and ZnO semiconductors, it has been discussion using TiO2 and ZnO electrodes in aqueous solutions. The charge transfer rate is determining by the overlapping electronic coupling to the TiO2 and ZnO electrodes, the transition energy, potential and polarity media within the theoretical scenario of
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