FT-IR, NMR spectroscopic and quantum mechanical investigations of two ferrocene derivatives

Abstract

New ferrocene derivatives as N-(3-piperidin-1-ylpropyl)ferrocenamide (Fc-3ppa) and N-(pyridine-3-ylmethyl)ferrocenamide (Fc-3pica) and structural investigations were carried out with ¹H, ¹³C, DEPT 45 or 135, HETCOR, COSY NMR and FT-IR spectroscopic techniques. Characterization of Fc-3ppa (FeC₁₉H₂₆N₂O) and Fc-3pica (FeC₁₇H₁₆N₂O) was also supported by density functional theory (DFT) used by B3LYP functional and 6-31G(d) or 6-311++G(d,p) basis sets. From the combination of all the results, it can be clearly seen that syntheses of Fc-3ppa and Fc-3pica have been successfully achieved. Theoretical values are successfully compared against experimental data and B3LYP method is able to provide satisfactory results for predicting NMR properties and vibrational frequencies of the synthesized ferrocene based systems.

KEY WORDS: Ferrocene derivatives, FT-IR, NMR, DFT, B3LYP

Bull. Chem. Soc. Ethiop. 2017, 31(1), 63-74.

DOI: http://dx.doi.org/10.4314/bcse.v31i1.6