The Effect of Short Chain Carboxylic Acids as Additives on the Crystallization of Methylammonium Lead Triiodide (MAPI)

Due to their exceptional properties, the study of hybrid perovskite (HyP) structures and applications dominate current photovoltaic prospects. Methylammonium lead tri-iodide perovskite (MAPI) is the model compound of the HyP class of materials that, in a few years, achieved, in photovoltaics, a power conversion efficiency of 25%. The attention on HyP has recently moved to large single crystals as emerging candidates for photovoltaic application because of their improved stability and optoelectronic properties compared to polycrystalline films. To control the quality and symmetry of the large MAPI single crystals, we proposed an original method that consisted of adding short-chain carboxylic acids to the inverse temperature crystallization (ICT) of MAPI in γ-butyrolactone (GBL). The crystals were characterized by single-crystal X-ray diffraction (SC-XRD), X-ray powder diffraction (XRPD) and Raman spectroscopy. Based on SC-XRD analysis, MAPI crystals grown using acetic and trifluoroacetic acids adopt a tetragonal symmetry “I4cm”. MAPI grown in the presence of formic acid turned out to crystallize in the orthorhombic “Fmmm” space group demonstrating the acid’s effect on the crystallization of MAPI

The Effect of Short Chain Carboxylic Acids as Additives on the Crystallization of Methylammonium Lead Triiodide (MAPI)

Due to their exceptional properties, the study of hybrid perovskite (HyP) structures and applications dominate current photovoltaic prospects. Methylammonium lead tri-iodide perovskite (MAPI) is the model compound of the HyP class of materials that, in a few years, achieved, in photovoltaics, a power conversion efficiency of 25%. The attention on HyP has recently moved to large single crystals as emerging candidates for photovoltaic application because of their improved stability and optoelectronic properties compared to polycrystalline films. To control the quality and symmetry of the large MAPI single crystals, we proposed an original method that consisted of adding short-chain carboxylic acids to the inverse temperature crystallization (ICT) of MAPI in γ-butyrolactone (GBL). The crystals were characterized by single-crystal X-ray diffraction (SC-XRD), X-ray powder diffraction (XRPD) and Raman spectroscopy. Based on SC-XRD analysis, MAPI crystals grown using acetic and trifluoroacetic acids adopt a tetragonal symmetry “I4cm”. MAPI grown in the presence of formic acid turned out to crystallize in the orthorhombic “Fmmm” space group demonstrating the acid’s effect on the crystallization of MAPI

Antioxidant properties of the red alga Asparagopsis taxiformis collected on the North West Algerian coast

The aim of the present study was to evaluate the total phenolic and lipid content, fatty acids profiles and in vitro antioxidant activities of aqueous and solvent extracts of the red seaweed Asparagopsis taxiformis, through six different investigations. The present study demonstrated that phenol contents (mg gallic acid/g dry weight) were highest in the aqueous and methanolic extracts, followed by the ethanolic, hydroethanolic and hydromethanolic extracts. The lowest phenol contents were identified in the three remaining extracts: Butanolic, petroleum ether and acetone extracts. Furthermore, the total lipid content of the algae powder amounted to 2.85% of dry weight. The fatty acid methyl ester profiles analysed by gas-liquid chromatography represented indicated that fatty acids comprised 91.0±0.3% of total algae lipids. The saturated to unsaturated fatty acid contents amounted to 23.2±0.1 and 67.9±0.4% respectively. C13:0 (tridecanoate), C15:0 (pentadec-anoate) and C17:0 (heptadecanoate) represented 47.4% of the total saturated fatty acids. Notably, the two most abundant unsaturated fatty acids, C15:1 (pentadecenoate) and C18:2 (octadecadienoate) represented 13.4 and 11.4% respectively, of the total unsaturated fatty acid content. Furthermore, the results of the antioxidant screening performed at 1.0 mg/ml, revealed that aqueous and methanolic extracts exhibited higher inhibition against superoxide and nitric oxide radicals and excellent radical scavenging activity [with half maximal inhibitory concentration (IC50) values 5.1 and 15.0 µg/ml, respectively], demonstrating improved antioxidant behavior when compared with standard ascorbic acid (which has an IC50 value of 3.7 µg/ml). Scavenging activity of the aqueous and methanolic extracts exhibited a strong peroxidation inhibition against linoleic acid emulsion system at a concentration of 300 µg/ml in comparison to the butylated hydroxyltoluene. Although all the studied extracts exhibited ferric reducing power, the aqueous and methanolic extracts had greater hydrogen donating ability. By contrast, hydromethanolic, ethanolic, hydroethanolic, butanolic, acetone and petroleum ether extracts exhibited weak antioxidant behavior. The antioxidant activity of potent seaweed species identified in the current study means that as well as being used as a functional food, they may be developed as novel pharmaceutical compounds and may be used as anti-ageing agents.SCOPUS: ar.jinfo:eu-repo/semantics/publishe

A rhodanine derivative as a potential antibacterial and anticancer agent: Crystal structure, spectral characterization, DFT calculations, Hirshfeld surface analysis, in silico molecular docking and ADMET studies

A novel rhodanine derivative, namely 5-(4-dimethylaminobenzylidene) rhodanine C12H12N2OS2 , was successfully crystallized from condensation route and characterized by NMR, FT-IR, UV-Vis spectral meth-ods as well as single-crystal X-ray diffraction. This rhodanine derivate crystallizes in the monoclinic P21/c space group, with the cell parameters: a = 3.93590(10), b = 11.2480(3), c = 26.6703(7) A and beta = 93.8530(10) degrees. The molecular structure displays intra-(C - S middotmiddotmiddotH) and intermolecular ( N - HmiddotmiddotmiddotO) hydrogen-bonding interactions. Micro-spectroscopy performed on single-crystals of the studied com-pound revealed the first absorption transition at 2.25 eV, and a well-structured luminescence peaked at 2.01 eV (0.15 eV broad). Density functional theory (DFT) calculations allowed the structure optimiza-tion, the electronic properties, the IR-vibrational modes and frequencies as well as the 1 H and 13 C NMR chemical shifts' calculation. Furthermore, time-dependent DFT (TD-DFT) calculations were performed for the vertical transition energies. Hirshfeld surface analysis (HSA) showed the presence of non-conventional C-H middotmiddotmiddotH-C, C-H middotmiddotmiddotn-and n-middotmiddotmiddotlp interactions and n--n-stacking. The anti-cancer and anti-bacterial activities of the studied compound towards the Polo-like kinase PLK1 and the Escherichia coli MurB enzymes were in silico evaluated by performing molecular docking simulations. The results suggest that the molecule can significantly inhibit the enzymes' active sites. Additionally, the physicochemical and pharmacokinetic characteristics of the molecule were evaluated through absorption, distribution, metabolism, excretion and toxicity (ADMET) analysis, and the results ensure its good drug-likeness properties.(c) 2023 Elsevier B.V. All rights reserved.The authors would like to acknowledge the fund of the Ministry of Higher Education and Scientific Research MESRS and Abbes Laghrour University of Khenchela (Algeria) under the project number: B0 0L01UN40 0120210 0 02 (PRFU) . M.G. thanks CRIST: Centro di Servizi di Cristallografia Strutturale, University of Florence (Italy) . E.L. acknowledges S.Bonetti (CNR-ISMN, Bologna) for his help in building the micro -spectroscopy setup. The authors acknowledge Fencluster system of Ege University (Turkey) for the calculations.Ministry of Higher Education and Scientific Research MESRS and Abbes Laghrour University of Khenchela (Algeria) [B0 0L01UN40 0120210 0 02 (PRFU)]; Centro di Servizi di Cristallografia Strutturale, University of Florence (Italy

New Solids in As-O-Mo, As(P)-O-Mo(W) and As(P)-O-Nb(W) Systems That Exhibit Nonlinear Optical Properties

Interactions between well-mixed fine powders of As2O3, P2O5, MoO3, WO3 and Nb2O5 at different stoichiometry in quartz ampoules under vacuum at ~1000 °C in the presence of metallic molybdenum (or niobium), over several weeks, led to shiny dichroic crystalline materials being formed in cooler parts of the reaction vessel. An addition of small quantities of metals-Mo or Nb-was made with the aim of partially reducing their highly oxidized Mo(VI), W(VI) or Nb(V) species to corresponding Mo(V), W(V) and Nb(IV) centers, in order to form mixed valence solids. Sublimed crystals of four new compounds were investigated using a variety of techniques, with prime emphasis on the X-ray analysis, followed by spectroscopy (diffusion reflectance, IR, Raman and EPR), second harmonic generation (SHG), thermal analysis under N2 and air atmosphere, and single crystals electrical conductivity studies. The results evidenced the formation of new complex solids of previously unknown compositions and structures. Three out of four compounds crystallized in non-centrosymmetric space groups and represent layered 2D polymeric puckered structures that being stacked on each other form 3D lattices. All new solids exhibit strong second-harmonic-generation (SHG effect; based on YAG 1064 nm tests with detection of 532 nm photons), and a rare photosalient effect when crystals physically move in the laser beam. Single crystals’ electrical conductivity of the four new synthesized compounds was measured, and the results showed their semiconductor behavior. Values of band gaps of these new solids were determined using diffusion reflectance spectroscopy in the visible region. Aspects of new solids’ practical usefulness are discussed

Poly[(μ4-phenylphosphonato)zinc(II)]

The title two-dimensional coordination polymer, [Zn(C6H5PO3)]n, was synthesized serendipitously by reacting a tetraphosphonate cavitand Tiiii[C3H7, CH3, C6H5] and Zn(CH3COO)22H2O in a DMF/H2O mixture. The basic conditions of the reaction cleaved the phosphonate bridges at the upper rim of the cavitand, making them available for reaction with the zinc ions. The coordination polymer can be described as an inorganic layer in which zinc coordinates the oxygen atoms of the phosphonate groups in a distorted tetrahedral environment, while the phenyl groups, which are statistically disordered over two orientations, point up and down with respect to the layer. The layers interact through van der Waals interactions. The crystal studied was refined as a two-component twin