Mohammed Bouachrine

Bio: Mohammed Bouachrine is an academic researcher from SIDI. The author has contributed to research in topics: Quantitative structure–activity relationship & HOMO/LUMO. The author has an hindex of 25, co-authored 268 publications receiving 2495 citations. Previous affiliations of Mohammed Bouachrine include University of the Sciences & University High School.

Moroccan Medicinal plants as inhibitors against SARS-CoV-2 main protease: Computational investigations.

Abstract: The new Corona-virus, recently called the severe acute respiratory syndrome Coronavirus (SARS-CoV-2) appears for the first time in China and more precisely in Wuhan (December 2019). This disease ca...

Gravimetric, electrochemical and quantum chemical studies of some pyridazine derivatives as corrosion inhibitors for mild steel in 1 M HCl solution

Abstract: The corrosion inhibition performances of three pyridazine derivatives, 6-methyl-4,5-dihydro-2H-pyridazine-3-one (MPYO), 6-phenyl-2H-pyridazine-3-one (PPYO) and 6-phenyl-2H-pyridazine-3-thione (PPYS) for mild steel in 1 M HCl solution were studied by gravimetric, potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) techniques. Some thermodynamic parameters were calculated and discussed. The effect of molecular structure on the inhibition efficiency was theoretically studied by density functional theory (DFT). Experimental and theoretical studies agreed well and confirmed that PPYS is the best corrosion inhibitor among the studied organic compounds which was related to the presence of a more favorable adsorption center of S atom in its molecular structure.

DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells

Abstract: Novel six organic donor-π-acceptor molecules (D-π-A) used for Bulk Heterojunction organic solar cells (BHJ), based on thienopyrazine were studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches, to shed light on how the π-conjugation order influence the performance of the solar cells The electron acceptor group was 2-cyanoacrylic for all compounds, whereas the electron donor unit was varied and the influence was investigated The TD-DFT method, combined with a hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP) in conjunction with a polarizable continuum model of salvation (PCM) together with a 6-31G(d,p) basis set, was used to predict the excitation energies, the absorption and the emission spectra of all molecules The trend of the calculated HOMO–LUMO gaps nicely compares with the spectral data In addition, the estimated values of the open-circuit photovoltage (Voc) for these compounds were presented in two cases/PC60BM and/PC71BM The study of structural, electronics and optical properties for these compounds could help to design more efficient functional photovoltaic organic materials

Synthesis of Light-Emitting Conjugated Polymers for Applications in Electroluminescent Devices

Abstract: A review was presented to demonstrate a historical description of the synthesis of light-emitting conjugated polymers for applications in electroluminescent devices. Electroluminescence (EL) was first reported in poly(para-phenylene vinylene) (PPV) in 1990 and researchers continued to make significant efforts to develop conjugated materials as the active units in light-emitting devices (LED) to be used in display applications. Conjugated oligomers were used as luminescent materials and as models for conjugated polymers in the review. Oligomers were used to demonstrate a structure and property relationship to determine a key polymer property or to demonstrate a technique that was to be applied to polymers. The review focused on demonstrating the way polymer structures were made and the way their properties were controlled by intelligent and rational and synthetic design.

Large-Pore Apertures in a Series of Metal-Organic Frameworks

Abstract: We report a strategy to expand the pore aperture of metal-organic frameworks (MOFs) into a previously unattained size regime (>32 angstroms). Specifically, the systematic expansion of a well-known MOF structure, MOF-74, from its original link of one phenylene ring (I) to two, three, four, five, six, seven, nine, and eleven (II to XI, respectively), afforded an isoreticular series of MOF-74 structures (termed IRMOF-74-I to XI) with pore apertures ranging from 14 to 98 angstroms. All members of this series have noninterpenetrating structures and exhibit robust architectures, as evidenced by their permanent porosity and high thermal stability (up to 300°C). The pore apertures of an oligoethylene glycol–functionalized IRMOF-74-VII and IRMOF-74-IX are large enough for natural proteins to enter the pores.