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Belghiti N.,Moulay Ismai University | Bennani M.,Moulay Ismai University | Hamidi M.,Moulay Ismai University | Bouzzine S.M.,Moulay Ismai University | And 2 more authors.
Journal of Materials and Environmental Science | Year: 2014

The specific properties of organic-conjugated molecules and polymers are of great importance since they have become the most promising materials for the optoelectronic device technology such as solar cells. The use of low band gap materials is a viable method for better harvesting of the solar spectrum and increasing its efficiency. The control of the parameter of these materials is a research issue of on going interest. In this work, quantum chemical investigation was performed to explore the optical and electronic properties of a series of different compounds based on anthracene. Different electron side groups were introduced to investigate their effects on the electronic structure. The theoretical knowledge of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels of the components is basic in studying organic solar cells; so the HOMO, LUMO, Gap energy and open circuit voltage (Voc) of the studied compound shave been calculated and reported. These properties suggest these materials as good candidate for organic dye-sensitized solar cells. Source

Sadiki Y.A.,Moulay Ismai University | Bouzzine S.M.,Center Regional Des Metiers Deducation Et Of Formation | Bejjit L.,Moulay Ismai University | Salgado-Moran G.,Andres Bello University | And 7 more authors.
Journal of the Iranian Chemical Society | Year: 2016

In this paper, theoretical study using density functional theory (DFT) method (B3LYP level with 6-31G(d,p)) of four novel low band gap acceptor-donor organic materials based on thiophene and phenyl and linked to cyanoacrylic acid as acceptor group are investigated. Different electron side groups were introduced to investigate their effects on the electronic structure; the HOMO, LUMO, gap energy, ionization potentials, electron affinities and open circuit voltage (V oc) of these compounds have been calculated and reported in this paper. The electronic absorption and emission spectra of these dyes are studied by time-dependent density functional theory calculations. A systematic theoretical study of such compound has not been reported as we know. Thus, our aim is first, to explore their electronic and spectroscopic properties on the basis of the DFT quantum chemical calculations. We think that the presented study of structural, electronic and optical properties for these compounds could help in designing more efficient functional photovoltaic organic materials. © 2015 Iranian Chemical Society. Source

Harir S.,Hassan II University | Harir S.,Center Regional Des Metiers Deducation Et Of Formation | Zouhair A.,Hassan II University | Bennai M.,Hassan II University | And 2 more authors.
Molecular Crystals and Liquid Crystals | Year: 2016

The ground state of the two-dimensional Extended Hubbard Model is studied within an exact analytical diagonalization. The Charge and magnetic properties are determined by analyzing the behaviour of charge gap and spin gap as a function of on-site coulomb interaction energy U and spin-spin interaction term J. The obtained results showed that the introduction of long-range off-site interactions induces a vanishing of charge gap and a J independency of spin gap. © 2016 Taylor & Francis Group, LLC. Source

Bouabdallah I.,University Mohammed Premier | Bouabdallah I.,Center Regional Des Metiers Deducation Et Of Formation | Touzani R.,University Mohammed Premier | Zidane I.,University Mohammed Premier | And 3 more authors.
Journal of Materials and Environmental Science | Year: 2013

New comparative theoretical calculations on four synthesized tripodal ligands type organic compounds: N,Nbis[(3,5-dimethylpyrazol-1-yl)methyl]phenylamines (1-4) have been carried out with the am1 level of theory using the gaussian03 suite of programs. This study was performed in order to elucidate the effect of the moieties nature linked to the aminic nitrogen on the thermodynamic properties of molecules. For all three variables (standard enthalpy, heat capacity, entropy) the investigated substituents are classified in the following order: (pz)2N(4) > ch3(2) > OH(3) > H(1). the bis-tripod ligand (4) which is characterized by two chelation centers, has the greatest values. Source

Rahal M.,Center Regional Des Metiers Deducation Et Of Formation | Rahal M.,Chouaib Doukkali University | Bouabdallah I.,Center Regional Des Metiers Deducation Et Of Formation Region Dorientale | Bouabdallah I.,University Mohammed Premier | Hajbi A.E.,Chouaib Doukkali University
Computational and Theoretical Chemistry | Year: 2013

In this paper, we extended the application of our empirical formula for the calculation of vibrational zero-point energies (ZPEs) to silicon compounds. The bond contribution of SiC, SiH, SO, SiCl and SiSi were determined. The results obtained for more than 90 chemical systems containing these bonds are in good agreement with the experimentally available values. The estimated zero-point energies were compared with the results obtained by application of the extended empirical formula of Schulmann and Disch and with the scaled values obtained using the semi-empirical method (AM1) and the DFT method (B3LYP/6-31G*), in all cases with satisfactory results. © 2013 Elsevier B.V. Source

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