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

Mustafa Emirik, Kaan Karaoʇlu, Kerim Serbest*, Emre Menteşe, Ismail Yilmaz

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)

Abstract

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 DFT 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++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 O2. The reaction follows Michaelis-Menten enzymatic reaction kinetics with turnover numbers 2.32 × 103.

Original languageEnglish
Pages (from-to)331-342
Number of pages12
JournalJournal of Molecular Structure
Volume1106
DOIs
Publication statusPublished - 15 Feb 2016

Bibliographical note

Publisher Copyright:
© 2015 Elsevier B.V.

Funding

This work was supported by The Research Fund of Recep Tayyip Erdoğan University, Project No: 2011.102.02.1 (Rize/Turkey). The numerical calculations reported in this paper were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA Resources).

FundersFunder number
Research Fund of Recep Tayyip Erdoğan University2011.102.02.1

    Keywords

    • Benzimidazole
    • Catecholase
    • DFT
    • Electrochemical properties
    • Ferrocene

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