Coumarin-based D–π–A dyes for efficient DSSCs: DFT and TD-DFT study of the π-spacers influence on photovoltaic properties

Research on Chemical Intermediates - A series of D–π–A architectures dyes with Coumarin-based derivatives as difluorenylaminocoumarin (DF) and diphenylaminocoumarin (DP) have been...     

Synthesis,characterization and antioxidant,antibacterial activity Zn2+, Cu2+, Ni2+ and Co2+, complexes of ligand [2-(thiophen-2-yl)-1-(thiophen-2-ylmethyl)-1H-benzo[d]imidazole]

New metal complexes of (Zn(II), Co(II), Ni(II) and Cu(II)) based on the ligand 2-(thiophen-2-yl)-1-(thiophen-2-ylmethyl)-1H-benzo[d]imidazole] were synthesized, whose structures were determined with the different spectroscopic techniques ¹H NMR,¹³C NMR, FT-IR, UV–Visible and by mass spectrometry. The thermal analysis was performed by TG-DTA. The antioxidant activity of the ligand and its complexes was evaluated by DPPH (2,2-diphenyl-1-picrylhydrazyl) method, in comparison with the synthetic antioxidant, ascorbic acid. The results obtained showed that the antioxidant activity of the ligand and its complexes is moderate and that the copper complex has a high activity that exceeds that of ascorbic acid. Antimicrobial activity of the ligand and its metal complexes was studied against two Gram-positive bacteria: Bacillus subtilis ILP1428B, Staphylococcus aureus CIP543154 and two Gram-negative bacteria: Pseudomonas aeruginosa ATCC27653, Escherichia coli CIP5412 (American Type Culture Collection)the activity data show that the metal complexes are more potent than the free ligand.     

Physico-Chemical and Phytochemical Characterization of Moroccan Wild Jujube “Zizyphus lotus (L.)” Fruit Crude Extract and Fractions

Wild jujube “Ziziphus lotus (L.) Desf.” belongs to the Rhamnaceae family and is a traditionally herbaceous medicinal plant. It is very common in arid and semi-arid regions and is currently used for its antidiabetic, sedative, analgesic, anti-inflammatory and hypoglycemic activities. The aim of the present work was to characterize the physico-chemical properties and the phytochemical profile of wild jujube sample collected from the Guercif region, in order to determine the polyphenolic compounds and the antioxidant ability Analyses were carried out directly after the harvest for the determination of pH, refractive index, total soluble solid (°Brix), dry matter, sugar/acidity, total sugars, reducing sugars, as well as lipid and protein content. Results showed that the investigated fruit is acidic (pH 4.9 ± 0.23) and rich in sugars (80.2 g/100 g ± 3.81). The GC-MS analysis of the fruit revealed a number of volatile compounds, as many as 97, belonging to different chemical classes. The HPLC-DAD-ESI/MS analysis showed the presence of a total of 20 polyphenolic compounds in both EtOAc and MeOH-water extracts. Among them, p-Hydroxybenzoic acid was the most abundant in the EtOAc extract (185.68 µg/100 mg ± 0.5) whereas Quercetin 3-O-rhamnoside-7-O-glucoside was found in higher amounts in the MeOH-water extract (25.40 µg/100 mg ± 0.5). These components have medical interest, notably for human nutrition, as well as health benefits and therapeutic effects. Therefore, Moroccan jujube “Zizyphus lotus (L.)” fruit may have potential industrial applications for food formulations.     

DFT and TD-DFT calculations on thieno[2,3-b]indole-based compounds for application in organic bulk heterojunction (BHJ) solar cells

Research on Chemical Intermediates - Eight novel organic compounds with donor–π–acceptor (D–π–A) structure were designed for use as donors in organic bulk...     

Benzocarbazole-based D–Di–π–A dyes for DSSCs: DFT/TD-DFT study of influence of auxiliary donors on the performance of free dye and dye–TiO2 interface

Research on Chemical Intermediates - A series of ten organic dyes Ai (i=1–10) of type D–Di–π–A (i=2–10) combining various auxiliary donors (Di) with the same...     

Tetrazo[1,2-b]indazoles: Straightforward Access to Nitrogen-Rich Polyaromatics from s-Tetrazines

The straightforward access to a new class of aza-polyaromatics is reported. Starting from readily available fluorinated s-tetrazine, a cyclization process with azide leads to the formation of an unprecedented tetrazo[1,2-b]indazole or a bis-tetrazo[1,2-b]indazole (cis and trans conformers). Based on the new nitrogen core, further N-directed palladium-catalyzed ortho-C−H bond functionalization allows the introduction of halides or acetates. The physicochemical properties of these compounds were studied by a joint experimental/theoretical approach. The tetrazo[1,2-b]indazoles display solid-state π-stacking, low reduction potential, absorption in the visible range up to the near-infrared, and intense fluorescence, depending on the molecular structure.     

Recent advances in electrochemical meso- and β-functionalization of porphyrins and electrografting of diazonium porphyrins

Recent studies on electrochemical meso- and β-functionalization of porphyrins and electrografting of diazonium porphyrin are presented. First, the electrochemical oxidative C–C coupling between porphyrins will be presented, followed by the intermolecular and intramolecular meso- and β-substitutions of porphyrins. Then, the latest results on diazonium porphyrin electrografting will be reviewed.     

Comparison of the reduction of metal oxide surfaces: TiO2-anatase, TiO2-rutile and SnO2-rutile

Reduction of stoichiometric metal oxide can be reached by two processes: oxygen vacancies or hydrogenation. We present DFT-GGA periodic calculations for the O vacancies in the bulk and selected slabs of TiO₂-rutile, TiO₂-anatase, and SnO₂-rutile as well as their hydrogenation. We focus on the comparison between these structures. Anatase is found more difficult to reduce than rutile. Contrary to the reduced rutile structure which has a high spin state, all the electrons of the reduced anatase are paired. SnO₂ is more easily reduced than TiO₂. Strongly reduced (1 1 0) surfaces undergo reconstructions. Hydrogenated structures of rutile and anatase show also different patterns. While on the rutile (1 1 0) face, all the H atoms are adsorbed on the bridging O atoms in rows and form bridging OH groups, in the most stable hydrogenated anatase (1 0 0) structure only half of them are located while the other half is bound to the fivefold coordinated Ti surface atoms.     

New small organic molecules based on thieno[2,3-b]indole for efficient bulk heterojunction organic solar cells: a computational study

ABSTRACT

This study aims to evaluate the characteristics of novel organic D-π-A-π-D class small-molecules by using carefully the density functional theory, and time-dependent density functional theory calculations. Thedesigned sequence of (D-A) BHJ-1a to BHJ-4a in organic Bulk Heterojunction (BHJ) solar cells has been comprehensively analysed. Thiéno[2,3-b]indole (TI) has been used as donor, and Diketopyrrolopyrrole (DPP) as acceptor for all compounds. In order to improve the electronic, photovoltaic, and opticalproperties, we have substituted thiophene unit with furan, thieno[2,3-b]thiophene, thiazole and thiazolothiazole as π-bridge moieties. Thus, the result shows that the wise choice of the π-bridge units plays a significant role in improving E_gap, producing a high bathochromic shift, and increasing V_OC as well as a theoretical power conversion efficiency (PCE) over 7%. Interestingly, BHJ-4a with suitable π-bridge presents the optimal electronic properties with low band gap (1.870?eV) and high V_OC (1.534?eV). Furthermore, we have modelled a Bulk heterojunction organic photovoltaic cells based on donor-PCBM complex in order to achieve the optimum E_gap and V_OC. Consequently, the obtained results provide a new way to design BHJ small molecule donors with higher power conversion efficiency.     

Towards Understanding the Anticorrosive Mechanism of Novel Surfactant Based on Mentha pulegium Oil as Eco-friendly Bio-source of Mild Steel in Acid Medium:a Combined DFT and Molecular Dynamics Investigation

Today,due to the increasingly stringent European directives concerning the use of molecules with certain toxicities towards the environment or their users,the essential oils,extracts,and molecules derived from plants exhibiting the characteristic of being biodegradable can be considered as a source of green corrosion inhibitors instead of harmful synthetic chemicals.The present work was devoted to testing the essential oil extracted from Mentha pulegium leaves(M1) as a corrosion inhibitor for C-steel in 1mol/L HCl solution using both electrochemical techniques and gravimetric measurements for the evaluation of the inhibition efficiencies at different temperatures.The results obtained showed that the inhibition efficiency increased with an increase in Ml concentration to reach a maximum value of 92.21%.We sought to determine the molecule responsible for this high efficiency,starting with the analysis of oil chemical composition by gas chromatography coupled with mass spectrometry.This analysis revealed that menthol(M2)and isomenthol(M3)were the principal constituents.In order to identify the molecule responsible for the inhibition and explain the protection mechanism involved,quantum chemical calculations and Monte Carlo simulations were used to explain the interaction of menthol,the major constituent of M1 with the Fe-surface.To practically confirm these results,we studied the action of 1mol/L HCl on steel with and without the addition of M2 by both methods(gravimetric and electrochemical study).A very high efficiency was obtained,an efficiency of 94.90% at 10^-3 mol/L,which was retained for a long exposure time,and slightly decreased in function of temperature.Finally,a good correlation between the experimental data,theoretical calculations,and SEM studies was obtained,which denied that the Ml efficiency was only a result of a synergy effect and confirmed the high efficiency of Mentha oil and its main component(menthol)as a strong ecological inhibitor of corrosion.