TY - JOUR
T1 - Affinity of ferrocene and (1,1′)(3,3′)[3,3]ferrocenophane to cations
AU - Frontera, Antonio
AU - Quiñonero, David
AU - Garau, Carolina
AU - Deyà, Pere M.
AU - Pichierri, Fabio
N1 - Funding Information:
We thank the DGICYT of Spain (Project CTQ2005-08989-01) for financial support. We thank the Centre de Supercomputació de Catalunya (CESCA) for computational facilities. A.F. and D.Q. thank the MEC for a ‘Ramón y Cajal’ and ‘Juan de la Cierva’ contracts, respectively. C.G. thanks the MEC for a predoctoral fellowship. F.P. thanks the financial support of the COE program ‘Giant Molecules and Complex Systems’ of Tohoku University.
PY - 2006/6/12
Y1 - 2006/6/12
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2006.04.027
DO - 10.1016/j.cplett.2006.04.027
M3 - Article
AN - SCOPUS:33646844273
SN - 0009-2614
VL - 424
SP - 204
EP - 208
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -