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

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 ab initio and DFT calculations. 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.