Dual Cation and Anion Acceptor Molecules. The case of (η6-C6H6)(η6-C6F6)Cr(0) Complex

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dc.contributor.author Alkorta, Ibon
dc.contributor.author Quiñonero Santiago, David
dc.contributor.author Garau Rosselló, Carolina
dc.contributor.author Frontera Beccaria, Antonio
dc.contributor.author Elguero, José
dc.contributor.author Deyà Serra, Pere Maria
dc.date.accessioned 2018-10-08T10:45:09Z
dc.identifier.uri http://hdl.handle.net/11201/147983
dc.description.abstract [eng] In this manuscript we report high-level ab initio (RI-MP2(full)/6-31++G**) and DFT (B3LYP/ 6-31++G** and MPWB1K/6-31++G**) calculations on complexes between the bis(arene)chromium complex (è6-C6H6)- (è6C6F6)Cr(0) (1) and cations/anions. This interesting molecule 1, which is synthetically available, exhibits a dual binding mode to anions and cations, with interaction energies similar to those previously reported for benzene with cations and hexafluorobenzene with anions. In addition, the simultaneous interaction with cations and anions is also studied.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1021/jp070324a
dc.relation.ispartof Journal of Physical Chemistry A, 2007, vol. 111, p. 3137-3142
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Dual Cation and Anion Acceptor Molecules. The case of (η6-C6H6)(η6-C6F6)Cr(0) Complex
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-10-08T10:45:09Z
dc.date.embargoEndDate info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess
dc.identifier.doi https://doi.org/10.1021/jp070324a

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