Synthesis and characterization of d10 metal complexes of 3-Me-5-FcPz: Structural, theoretical and third order nonlinear optical properties

• Ferrocene pyrazole based d10 transition metal complexes were synthesized and structurally characterized.
• Solvatochromism of 1–3 show positive bathochromic shift upon the increase in solvent polarity.
• The reported complexes possess positive potential shift in cyclic voltammetry compared to the free ligand.
• The nonlinear susceptibility deduced from Z-scan technique shows self-defocusing effect.

The d10 metal complexes based on 3-methyl-5-ferrocenyl-1H-pyrazole (L = 3-Me-5-FcPz) ligand [M(L)4(NO3)2] Zn=(1) and Cd=(2), [Hg(L)4(NO3)2].dmf (3) have been synthesized and characterized by FT-IR, NMR, UV–Vis and elemental analysis. The molecular structure of compound 2 and its crystal packing were determined by single crystal X-ray diffraction. The nitrate anions are also involved in intermolecular hydrogen bonding with adjacent ferrocene units and it forms zig-zag one-dimensional polymeric structure. UV–Vis investigations on the positive solvatochromic behavior of 1–3 revealed that the solvation of the push–pull character increases with increasing polarity. The third-order nonlinear optical (NLO) properties of 1–3 have been determined by Z-scan technique and the results indicate that compounds 1–3 exhibits the strong self-defocusing effect. The nonlinear susceptibility χ(3) values are calculated in the order of 10−6 esu.

Ferrocenylpyrazole based d10 transition metal complexes were synthesized and structurally characterized. The complexes show the good electrochemical property. The structure of the complexes were optimized by theoretical methods to obtain the electronic properties and their NLO activity was determined by z-scan technique which shows that the molecules possess strong self-defocusing effect. The nonlinear susceptibility (χ(3)) and hyperpolarizability (γ) values were calculated in the order of 10−6 and 10−23 esu.Figure optionsDownload as PowerPoint slide