Electrochemistry and DFT simulation of optical spectra of N-ferrocenoyl-N′-ω-decenoyl-ethylenediamine

A new hybrid organic–inorganic chromophore based on ferrocene was synthesized. In addition to a detailed synthesis description the article describes complex quantum chemical and experimental (UV–VIS and electrochemical) studies of the redox and chromophore characteristics. The properties studied include the diffusion coefficient as well as solvatochromic effects in solvents differing in polarity, namely dichloromethane, propylene carbonate and acetonitrile. The experimental results are discussed within a framework of theoretical description at the DFT and TDDFT (6–31G(df,p)) levels of theory, with the PCM solvation model. Accuracy of B3LYP and BLYP functionals in reproducing orbital energy levels and optical transitions of the title molecule is briefly discussed.

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► Experimental and theoretical studies of HOMO and LUMO for novel organometallic chromophore were performed.
► Influence of different solvents on the spectral positions of the corresponding spectra peaks is given.
► Solvatochromic effect was studied.