Synthesis, crystal structures, hydrogen bonding graph-sets and theoretical studies of nickel (+II) co-ordinations with pyridine-2,6-dicarboxamide oxime

Abstract

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.

Keywords: Oxime complexe; Crystal structure; Hydrogen-bonding graph-set; DFT; M062X method; 6-31+G(d)(LANL2DZ) basis.