Table of Contents
Journal of Quantum Chemistry
Volume 2014 (2014), Article ID 521037, 5 pages
Research Article

Electronic Structure of Ferrocene-Substituted Cavitands: A QTAIM and NBO Study

Department of Inorganic Chemistry and János Szentágothai Research Center, University of Pécs, MTA-TKI Research Group for Selective Chemical Syntheses, Ifjúság Útja 6, Pécs 7624, Hungary

Received 1 November 2013; Accepted 24 December 2013; Published 10 February 2014

Academic Editor: Anton Kokalj

Copyright © 2014 Tímea R. Kégl et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


Ferrocene-substituted tetrakis(methyl)resorcin[4]arenes have been investigated by means of DFT calculations employing the gradient-corrected PBEPBE functional. In comparison with ferrocene and simple ansa-ferrocenes containing 2–4 bridging methylene groups, it was found that the tilt angle of the functionalized cyclopentadienyl (Cp) rings strongly influences the electron density distribution of the ferrocenyl moieties. According to NBO analyses, the iron atoms in the cavitands are more positive in comparison to those in ferrocene, whereas they are less positive in ansa-ferrocenes. The partial charges of carbon atoms belonging to Cp rings show some correlation with the tilt angle.