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

Show simple item record Frontera Beccaria, Antonio Quiñonero Santiago, Garau Rosselló, Carolina Deyà Serra, Pere Maria Pichierri, Fabio 2018-11-16T13:23:42Z
dc.description.abstract [eng] Geometries and binding energies of complexes of cations with benzene (BEN), ferrocene (FC) and (1,10)(3,30)[3,3]ferrocenophane (FCP) have been computed and compared using high level abinitio and DFT calculations. Ferrocene and (1,10)(3,30)[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. 2006 Elsevier B.V. All rights reserved.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a:
dc.relation.ispartof Chemical Physics Letters, 2006, vol. 424, p. 204-208
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Affinity of ferrocene and (1,1')(3,3')[3,3]ferrocenophane to cations
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion 2018-11-16T13:23:42Z info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess

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