Ferrocenyl-substituted dinuclear Cu(II) complex: Synthesis, spectroscopy, electrochemistry, DFT calculations and catecholase activity

EMIRIK M., KARAOGLU K., Serbest K., MENTESE E., Yılmaz İ.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1106, ss.331-342, 2016 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1106
  • Basım Tarihi: 2016
  • Doi Numarası: 10.1016/j.molstruc.2015.10.075
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.331-342
  • Anahtar Kelimeler: Benzimidazole, Ferrocene, Electrochemical properties, DFT, Catecholase, DENSITY-FUNCTIONAL THEORY, FT-RAMAN-SPECTRA, CRYSTAL-STRUCTURE, VIBRATIONAL-SPECTRA, AB-INITIO, THERMODYNAMIC PROPERTIES, HARTREE-FOCK, DNA-BINDING, COPPER(II), BENZIMIDAZOLE
  • Recep Tayyip Erdoğan Üniversitesi Adresli: Evet

Özet

A new ferrocenyl-substituted heterocyclic hydrazide ligand and its Cu(II) complex were prepared. The DFT calculations were performed to determine the electronic and molecular structures of the title compounds. The electronic spectra were calculated by using time-dependent OFF method, and the transitions were correlated with the molecular orbitals of the compounds. The bands assignments of IR spectra were achieved in the light of the theoretical vibrational spectral data and total energy distribution values calculated at DFT/B3LYP/6-311-1-+G(d,p) level. The redox behaviors of the ferrocene derivatives were investigated by cyclic voltammetry. The compounds show reversible redox couple assignable to Fc+/Fc couple. The copper(II) complex behaves as an effective catalyst towards oxidation of 3,5-di-tert-butylcatechol to its corresponding quinone derivative in DMF saturated with O-2. The reaction follows Michaelis Menten enzymatic reaction kinetics with turnover numbers 2.32 x 10(3). (C) 2015 Elsevier B.V. All rights reserved.