Departement de Chimie, Equipe de recherche de chimie des molécules bioactives et de l'environnement, Faculté de sciences, Université Moulay Ismail, B.P. 11201, Zitoune, Meknès, Morocco
In this work, we report theoretical analysis on the geometries and optoelectronic properties of eight new small conjugated compounds based on thienylevinylenein a donor–bridge–donor (D-A-D) system with different heterocyclic bridges as acceptor moieties (A) inserted in the middle of the molecule, these compounds were designed and characterized by using density functional theory (DFT) and time-dependent (TD) calculations. The study of the structural and optoelectronic properties (HOMO, LUMO, Gap energy, Voc) is realized by using DFT method at Becke's three-parameter functional and Lee– Yang–Parr functional (B3LYP) level with 6-31G(d) basis set.The calculations were performed by Gaussian 09 program supported by Gauss View 5.0. While the absorption properties are obtained by TD-DFT/B3LYP/6-31G(d) method.The effects of the heterocyclic acceptor bridges on the geometries and optoelectronic properties of these molecules are discussed to investigate the relationship between structure and optoelectronic properties. These properties suggest these materials as good candidates for organic solar cells.
Aromatic and medicinal plants are a source of biologically active secondary metabolites such as polyphenols. These substances have many biological properties, such as antimicrobial, anti-inflammatory and antioxidant ones. The aim of our work is to valorize two aromatic and medicinal plants growing wild in Moroccan Eastern High Atlas through quantifying phenolic compounds of both species and evaluation of extracts' antioxidant activity. These species are Rosmarinus officinalis and Thymus satureioides Both plants were subjected to a phytochemical screening to highlight their secondary metabolites' qualitative composition. This analysis shows the presence of flavonoids, tannins, saponins, sterols and triterpenes, free anthraquinones and catechols. But alkaloids, carotenoids and reducing compounds were not observed. Total polyphenols extraction was made by maceration in methanol 80%. Yields were approximately 13.06% and 11.66% for Rosmarinus officinalis and Thymus satureioides. Then, methanol's crude extract was fractionated using successively three organic solvents of various polarities: chloroform, ethyl acetate and n-butanol. Polyphenol dosage with Folin Ciocalteu's reagent showed that ethyl acetate fractions of both species Rosmarinus officinalis and Thymus satureioides, are more rich in phenolics than the other fractions. Antioxidant activities of ethyl acetate extracts by DPPH test were quantified by spectrophotometry and 50% inhibitory concentrations' values (IC50) were determined graphically. They were equal to 103,86μg / ml and 109,98μg / ml for Rosmarinus officinalis and Thymus satureioides respectively. The concentration 52,5μg / ml was obtained for ascorbic acid used as a reference. In this present study, fractionation method with solvents used in polyphenols'extraction indicates phenolics richness of both species. These substances have an important antioxidant power.