Synthesis, Crystal Structure and Theoretical Calculation of a Novel Nickel(II) Complex with Dibromotyrosine and 1,10-Phenanthroline

A new complex [Ni(phen)(C9H8Br2NO3)2·2CH3OH·2H2O] [phen: 1,10-phenanthroline C9H8Br2NO3: 3,5-dibromo-L-tyrosine] was synthesized and characterized by IR, elemental analysis and single crystal X-ray diffraction. X-ray crystallography shows that Ni(II) ion is six-coordinated. The Ni(II) ion coordinates with four nitrogen atoms and two oxygen atoms from three ligands, forming a mononuclear Ni(II) complex. The crystal crystallizes in the Orthorhombic system, space group P21212 with a = 12.9546 A, b = 14.9822 A, c = 9.9705 A, V = 1935.2 A, Z = 1, F(000) = 1008, S = 0.969, ρcalcd = 1.742 g·cm-3, μ = 4.688 mm-1, R1 = 0.0529 and wR2 = 0.0738 for 3424 observed reflections (I > 2σ(I)). Theoretical study of the title complex was carried out by density functional theory (DFT) method and the B3LYP method employing the 6-3l+G* basis set. The energy gap between HOMO and LUMO indicates that this complex is prone to interact with DNA. CCDC: 908041