International Journal of Computational and Theoretical Chemistry

Volume 7, Issue 2, December 2019

  • Theoretical Study of Tautomeric Equilibrium, the Stability, Polarizability, HOMO-LUMO Analysis and Acidity of 4,4-diméthyl-3,4-dihydroquinolin-2(1H)-one Derivatives

    Lucie Affoue Bede, Benjamine Amon Assoma, Latyfatou Laye Alao, Denis Kicho Yapo, Soleymane Kone

    Issue: Volume 7, Issue 2, December 2019
    Pages: 107-114
    Received: 13 August 2019
    Accepted: 28 August 2019
    Published: 11 September 2019
    Abstract: Quinoline derivatives have several reactionnels sites conferring them a hight reactivity. This makes them excellent precursors in the synthesis of new bioactive compounds. Considering the interest of quinoline chemistry and diversity of their applications, a study based on a theoretical approach of reactivity of 4,4-dimethyl-3,4-dihydro-quinolin-2(... Show More
  • Topological Analysis of the Electron Density Illustrating the Stabilizing Interactions in Some Basic Solid-state Systems

    James Tembei Titah, Franklin Che Ngwa, Peter Sirsch, Coulibaly Wacothon Karime, Mamadou Guy-Richard Kone

    Issue: Volume 7, Issue 2, December 2019
    Pages: 115-120
    Received: 31 October 2019
    Accepted: 21 November 2019
    Published: 7 December 2019
    Abstract: The solid-state structures of Sodium (Na), Titanium (Ti), Diamond and Graphite, Sodium Chloride (NaCl), Magnesium Oxide (MgO), Cadmium (II) Iodide (CdI2) and Zirconium Chloride (ZrCl) have been explored in details using computational electron density methods; the full-potential linearized augmented plane wave (FPLAPW) method plus local orbital (FPL... Show More