Affinity of ferrocene and (1,1′)(3,3′)[3,3]ferrocenophane to cations

Antonio Frontera, David Quiñonero, Carolina Garau, Pere M. Deyà, Fabio Pichierri

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)


Geometries and binding energies of complexes of cations with benzene (BEN), ferrocene (FC) and (1,1′)(3,3′)[3,3]ferrocenophane (FCP) have been computed and compared using high level abinitio and DFT calculations. Ferrocene and (1,1′)(3,3′)[3,3]ferrocenophane are stable compounds that can be used as new binding units for the molecular recognition of cations, since in this Letter we demonstrate that the binding capability toward cations of these compounds using one cyclopentadienyl ring is superior to benzene in ∼10 kcal/mol.

Original languageEnglish
Pages (from-to)204-208
Number of pages5
JournalChemical Physics Letters
Issue number1-3
Publication statusPublished - 2006 Jun 12

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


Dive into the research topics of 'Affinity of ferrocene and (1,1′)(3,3′)[3,3]ferrocenophane to cations'. Together they form a unique fingerprint.

Cite this