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

Alkorta, Ibon; Quiñonero Santiago, David; Garau Rosselló, Carolina; Frontera Beccaria, Antonio; Elguero, José; Deyà Serra, Pere Maria

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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