Structural Characterization and Second-Order Nonlinear Optical Behavior of Metal Complexes of Ferrocene Derivative

In this manuscript, a ferrocene-linked vic-dioxime ligand (LH 2 ) and its metal complexes [Ni(LH) 2 , Cu(LH) 2 , Co(LH) 2 (H 2 O) 2 , Cd(LH)(H 2 O)(Cl), and Zn(LH)(H 2 O)(Cl)] are synthesized, and their structures are studied by spectral methods. Redox behavior of the compounds is studied by cyclic voltammetry (CV). For approaching microscopic second-order nonlinear optical (NLO) behavior of the synthesized ligand and its diamagnetic Cd(II), Zn(II), Ni(II) complexes, the electric dipole moment μ, static dipole polarizability α, and first hyperpolarizability β values are computed using ab-initio quantum chemical procedure [finite field (FF)]. The accumulated data indicate that the compounds exhibit non-zero quadratic hyperpolarizability tensor components, implying microscopic NLO phenomena. The HOMOs, LUMOs and the HOMO—LUMO band gaps for first and second frontier orbitals of LH 2 ligand and its Cd(II), Zn(II), Ni(II) complexes are evaluated by means of the Hartree-Fock (HF) method.