FT-IR, NMR SPECTROSCOPIC and QUANTUM MECHANICAL INVESTIGATIONS OF TWO FERROCENE DERIVATIVES

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ALVER Ö., PARLAK C.

BULLETIN OF THE CHEMICAL SOCIETY OF ETHIOPIA, vol.31, no.1, pp.63-74, 2017 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 31 Issue: 1
  • Publication Date: 2017
  • Doi Number: 10.4314/bcse.v31i1.6
  • Journal Name: BULLETIN OF THE CHEMICAL SOCIETY OF ETHIOPIA
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.63-74
  • Keywords: Ferrocene derivatives, FT-IR, NMR, DFT, B3LYP, DENSITY-FUNCTIONAL THEORY, AB-INITIO CALCULATIONS, AMINO-ACIDS, CONFORMATIONAL STABILITY, VIBRATIONAL FREQUENCIES, MOLECULAR-STRUCTURE, INFRARED-SPECTRA, HARTREE-FOCK, C-13, CONFIGURATION
  • Anadolu University Affiliated: Yes

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 H-1, C-13, 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.