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

The pyridine-2,6-dicarboxamide oxime, C 7 H 9 N 5 O 2 , was Synthesis and characterises with 1 H NMR and FTIR spectroscopy . The reaction of this ligand with nickel (II) perchlorate yielded green crystals of formula [Ni(C 7 H 9 N 5 O 2 ) 2 ] 2+ ,2[ClO 4 ] - , which crystallized in the monoclinic space group C2/c with a = 14.915(2), b =  0.895(2), c = 8.205(1) A, 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.