Abstract
The mononuclear Schiff-base copper(II) compound, [Cu(C13H9Cl2N2O)(NO3)], has been synthesized and characterized by elemental analysis and X-ray single crystal determination. The compound crystallizes in the orthorhombic, space group Cmc21 with unit cell dimensions a = 6.713(1), b = 22.147(3), c = 9.976(1) Å , M r = 405.67, V = 1483.2(3) Å3, Z = 4, R 1 = 0.0568 and wR 2 = 0.1331. X-ray structure determination revealed that the compound possesses crystallographic mirror symmetry. The CuII ion in the compound is five-coordinate in a distorted trigonal bipyramid with one O and two N atoms of the Schiff-base and by two O atoms of the nitrate anion. In the crystal structure, the molecules are linked via intermoleclular C−H ··· O non-classical hydrogen bonds, forming a two-dimensional network. Density functional theory (DFT) and Hartree-Fock (HF) calculations of the structure, atomic charge distribution and natural bond orbital analyses have been performed. The calculated results show that the CuII ion mainly adopts spd2 hybridization and forms five bonds with the NNO donor set of the Schiff-base ligand and with two O atoms of nitrate from four orientations. The coordinate stabilization energies show that the Schiff-base copper(II) compound is very stable.
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