Synthesis, characterization and quantum chemical study of optoelectronic nature of ferrocene derivatives

Two new ferrocene derivatives N-(2-hydroxy-5-methylphenyl) ferrocylideneamine (Fe1) and N-(2-hydroxy-5-chlorophenyl) ferrocylideneamine (Fe2) have been synthesized to study the effect on electronic, optical and charge transfer properties while changing the electron donating group with electron withdrawing group. The synthesized compounds were characterized by different spectroscopic (FTIR, UV-Vis, H-1 NMR, C-13 NMR) and spectrometric (EI) techniques. The geometries for ground and excited states were optimized by density functional theory (DFT/B3lyp/6-31G**, LANL2DZ) and time-dependent DFT (TD-B3lyp/6-31G**, LANL2DZ) levels, respectively. The absorption, fluorescence and phosphorescence spectra were estimated using TD-B3LYP and TD-wB97XD functionals and 6-31G** basis set for C, H, N, O and LANL2DZ for Fe atoms in dichloromethane.