Two novel cationic cyclopentadienyliron complexes of arene containing the triphenylbutene group (TPBE-Fc) were synthesized and characterized by IR, UV–visible, 1H NMR, and 13C NMR spectroscopy, and by MS. The optical properties of the compounds were studied by experimental and theoretical methods. Positive solvatochromism of the UV–visible absorption of TPBE-Fc on increasing the solvent polarity was observed experimentally. Quantum chemical calculations of the orbital energy, geometric structure, absorption spectra, and first hyperpolarizability (β) values of the TPBE-Fc were performed by use of density functional (DFT/B3LYP and TD-DFT) methods. The spectra observed experimentally were in good agreement with the calculated values. The calculated HOMO and LUMO energies revealed the presence in the compounds of charge transfer mediated by the metal center.
Research on Chemical Intermediates – Springer Journals
Published: Mar 30, 2014
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