Browsing by Author "Nabil Benyza"

Now showing 1 - 2 of 2
  • No Thumbnail Available
    Item
    Synthesis, crystal structures, hydrogen bonding graph-sets and theoretical studies of nickel (+II) co-ordinations with pyridine-2,6-dicarboxamide oxime
    (2017-01-01) Nabil Benyza
    The pyridine-2,6-dicarboxamide oxime, C7H9N5O2, was Synthesis and characterises with 1H NMR and FTIR spectroscopy . The reaction of this ligand with nickel (II) perchlorate yielded green crystals of formula [Ni(C7H9N5O2)2]2+,2[ClO4]-, which crystallized in the monoclinic space group C2/c with a = 14.915(2), b = 0.895(2), c = 8.205(1) Å, β = 114.69(1), and Z = 4. The complex consists of discrete cations (+II) and one perchlorate anion, the cations existing in a slightly distorted octahedral complex with bonding through the heterocyclic and oxime nitrogen atoms. The structure is held together through N-H…O, O-H…O and C-H...O hydrogen bonds occurring between the coordinated oxime molecules and the perchlorate counter-ion. Computational investigations of nickel(II) complex are done by using M062X method with 6-31+G(d)(LANL2DZ) basis set in vacuo.
  • No Thumbnail Available
    Item
    Synthesis, quantum chemical computations and x-ray crystallographic studies of a new complex based of manganese (+II)
    (2017-05-01) Nabil Benyza
    The ligand oxime, C7H9N5O2, was Synthesis and characterises with different characterization methods such as 1H NMR and FTIR spectroscopy. The complexation of this ligand with manganese (II) perchlorate yielded pink crystals of formula [Mn (C7H9N5O2)2]2+, 2[ClO4]-, which crystallized in the monoclinic space group P21/n with a = 12.824(3), b=13.799(2), c=15.441(4)Å, β = 100.17(2), and Z = 4. The complex consists of cations (+II) and two perchlorate anions, the cations part existing in a slightly distorted octahedral complex. Computational investigations of manganese (II) complex are done by using the DFTmethod with B3LYP functional in conjunction with the 6-31G(d,p) and lanl2dz basis sets in the gas phase imposing the C1 and C2v symmetries